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CHEMDIV-ZINC04733900

 MMsINC code: MMs00946075
Type: Ionized
Formula: C31H37ClN5O4+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCCNC(=O)C2c3c(cc(OC)c(OC)c3)C(=O)N(C)C
2c2cccnc2)ccc1
InChI:   InChI=1/C31H36ClN5O4/c1-35-29(21-7-5-10-33-20-21)28(24-18-26(40-2)27(41-3)19-25(24)31(35)39)30(38)34-11-6-12-36-13-15-37(16-14-36)23-9-4-8-22(32)17-23/h4-5,7-10,17-20,28-29H,6,11-16H2,1-3H3,(H,34,38)/p+1/t28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.121 g/mol  logS: -4.94669  SlogP: 2.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964737  Sterimol/B1: 2.39409  Sterimol/B2: 3.43507  Sterimol/B3: 7.77339
  Sterimol/B4: 9.89111  Sterimol/L: 23.0359 
 
 Surface and Volume Properties
  Accessible surface: 937.382  Positive charged surface: 688.86  Negative charged surface: 248.522  Volume: 558.375
  Hydrophobic surface: 812.07  Hydrophilic surface: 125.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00946074
CHEMDIV-ZINC04733900