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ASINEX-ZINC04058738

 MMsINC code: MMs00298641
Type: Tautomer
Formula: C29H29N3
SMILES:   n1c2c(cccc2)c(cc1\C=C\c1ccc(N(C)C)cc1)\C=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C29H29N3/c1-31(2)26-17-11-22(12-18-26)9-15-24-21-25(30-29-8-6-5-7-28(24)29)16-10-23-13-19-27(20-14-23)32(3)4/h5-21H,1-4H3/b15-9-,16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.572 g/mol  logS: -7.10262  SlogP: 6.7076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122433  Sterimol/B1: 2.44083  Sterimol/B2: 4.03603  Sterimol/B3: 4.90598
  Sterimol/B4: 11.5244  Sterimol/L: 18.0585 
 
 Surface and Volume Properties
  Accessible surface: 746.245  Positive charged surface: 528.752  Negative charged surface: 214.469  Volume: 447.25
  Hydrophobic surface: 730.799  Hydrophilic surface: 15.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00298640
ASINEX-ZINC04058738