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IBS-ZINC05454857

 MMsINC code: MMs01949770
Type: Tautomer
Formula: C24H23ClN4
SMILES:   Clc1ccc(cc1)CC=1C(C)=C(c2n(c3c(n2)cccc3)C=1NC(CC)C)C#N
InChI:   InChI=1/C24H23ClN4/c1-4-15(2)27-23-19(13-17-9-11-18(25)12-10-17)16(3)20(14-26)24-28-21-7-5-6-8-22(21)29(23)24/h5-12,15,27H,4,13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.929 g/mol  logS: -6.6997  SlogP: 5.79975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1276  Sterimol/B1: 2.5196  Sterimol/B2: 2.56043  Sterimol/B3: 6.01949
  Sterimol/B4: 9.7974  Sterimol/L: 15.8481 
 
 Surface and Volume Properties
  Accessible surface: 611.136  Positive charged surface: 316.213  Negative charged surface: 294.923  Volume: 386.25
  Hydrophobic surface: 484.182  Hydrophilic surface: 126.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01949769
IBS-ZINC05454857