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OTAVA-ZINC05354632

 MMsINC code: MMs02592351
Type: Neutral
Formula: C29H27ClN6+2
SMILES:   Clc1ccc(cc1)CC=1C(C)=C(c2[nH+]c3c(n2C=1N1CCN(CC1)c1[nH+]cccc
1)cccc3)C#N
InChI:   InChI=1/C29H25ClN6/c1-20-23(18-21-9-11-22(30)12-10-21)29(35-16-14-34(15-17-35)27-8-4-5-13-32-27)36-26-7-3-2-6-25(26)33-28(36)24(20)19-31/h2-13H,14-18H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.03 g/mol  logS: -6.84939  SlogP: 4.46705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141108  Sterimol/B1: 2.53788  Sterimol/B2: 5.70243  Sterimol/B3: 6.43672
  Sterimol/B4: 10.2568  Sterimol/L: 18.0194 
 
 Surface and Volume Properties
  Accessible surface: 754.371  Positive charged surface: 458.732  Negative charged surface: 295.639  Volume: 480.75
  Hydrophobic surface: 587.692  Hydrophilic surface: 166.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02592352
OTAVA-ZINC05354632