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NCID-ZINC05850250

 MMsINC code: MMs02507697
Type: Ionized
Formula: C32H40N5O+
SMILES:   Oc1c(cc(Nc2c3c(nc4c2n(c2c4cccc2)C)cccc3)cc1C[NH+](CC)CC)CN(C
C)CC
InChI:   InChI=1/C32H39N5O/c1-6-36(7-2)20-22-18-24(19-23(32(22)38)21-37(8-3)9-4)33-29-25-14-10-12-16-27(25)34-30-26-15-11-13-17-28(26)35(5)31(29)30/h10-19,38H,6-9,20-21H2,1-5H3,(H,33,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.706 g/mol  logS: -6.25853  SlogP: 6.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273653  Sterimol/B1: 2.55242  Sterimol/B2: 4.57498  Sterimol/B3: 6.75905
  Sterimol/B4: 9.87812  Sterimol/L: 17.3207 
 
 Surface and Volume Properties
  Accessible surface: 843.873  Positive charged surface: 592.073  Negative charged surface: 242.849  Volume: 538.375
  Hydrophobic surface: 714.49  Hydrophilic surface: 129.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02507696
NCID-ZINC05850250