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ASINEX-ZINC01232562

 MMsINC code: MMs00233476
Type: Neutral
Formula: C23H19N
SMILES:   n1c2c(c3c(CCC3)c1-c1ccc(cc1)C)c1c(cc2)cccc1
InChI:   InChI=1/C23H19N/c1-15-9-11-17(12-10-15)23-20-8-4-7-19(20)22-18-6-3-2-5-16(18)13-14-21(22)24-23/h2-3,5-6,9-14H,4,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.412 g/mol  logS: -7.76797  SlogP: 5.85206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262557  Sterimol/B1: 2.8566  Sterimol/B2: 3.20138  Sterimol/B3: 4.57898
  Sterimol/B4: 6.21509  Sterimol/L: 17.2392 
 
 Surface and Volume Properties
  Accessible surface: 566.417  Positive charged surface: 325.275  Negative charged surface: 220.942  Volume: 318.5
  Hydrophobic surface: 546.514  Hydrophilic surface: 19.903
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.