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CHEMDIV-ZINC04733900

 MMsINC code: MMs00946074
Type: Neutral
Formula: C31H36ClN5O4
SMILES:   Clc1cc(N2CCN(CC2)CCCNC(=O)C2c3c(cc(OC)c(OC)c3)C(=O)N(C)C2c2c
ccnc2)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)/t28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.113 g/mol  logS: -4.97108  SlogP: 4.0867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995206  Sterimol/B1: 2.42455  Sterimol/B2: 2.59394  Sterimol/B3: 7.39419
  Sterimol/B4: 9.85036  Sterimol/L: 22.5227 
 
 Surface and Volume Properties
  Accessible surface: 911.58  Positive charged surface: 661.169  Negative charged surface: 250.41  Volume: 546.75
  Hydrophobic surface: 810.67  Hydrophilic surface: 100.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00946075
CHEMDIV-ZINC04733900