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IBS-ZINC01472979

 MMsINC code: MMs01770322
Type: Tautomer
Formula: C23H22N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccc(cc1)CC)CCC
InChI:   InChI=1/C23H22N4/c1-3-7-17-14-22(25-18-12-10-16(4-2)11-13-18)27-21-9-6-5-8-20(21)26-23(27)19(17)15-24/h5-6,8-14,25H,3-4,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -7.1137  SlogP: 5.60005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113926  Sterimol/B1: 2.73735  Sterimol/B2: 2.97871  Sterimol/B3: 4.95268
  Sterimol/B4: 9.25372  Sterimol/L: 15.3216 
 
 Surface and Volume Properties
  Accessible surface: 635.189  Positive charged surface: 393.497  Negative charged surface: 241.692  Volume: 362.25
  Hydrophobic surface: 483.456  Hydrophilic surface: 151.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs01770321
IBS-ZINC01472979