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OTAVA-ZINC05354632

 MMsINC code: MMs02592352
Type: Tautomer
Formula: C29H25ClN6
SMILES:   Clc1ccc(cc1)CC=1C(C)=C(c2n(c3c(n2)cccc3)C=1N1CCN(CC1)c1ncccc
1)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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=306.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.014 g/mol  logS: -6.89817  SlogP: 5.62885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153293  Sterimol/B1: 2.95623  Sterimol/B2: 3.59844  Sterimol/B3: 6.43416
  Sterimol/B4: 10.2583  Sterimol/L: 16.6106 
 
 Surface and Volume Properties
  Accessible surface: 712.073  Positive charged surface: 389.707  Negative charged surface: 322.367  Volume: 459.75
  Hydrophobic surface: 591.753  Hydrophilic surface: 120.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02592351
OTAVA-ZINC05354632