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ASINEX-ZINC00717590

 MMsINC code: MMs00153082
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1cccnc1
InChI:   InChI=1/C23H23N3O/c27-23(21-12-7-13-24-18-21)26-16-14-25(15-17-26)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,22H,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -3.74941  SlogP: 3.7245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107633  Sterimol/B1: 2.1471  Sterimol/B2: 3.49761  Sterimol/B3: 4.26089
  Sterimol/B4: 9.10753  Sterimol/L: 16.1424 
 
 Surface and Volume Properties
  Accessible surface: 618.621  Positive charged surface: 402.657  Negative charged surface: 215.964  Volume: 357.875
  Hydrophobic surface: 568.33  Hydrophilic surface: 50.291
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00153083
ASINEX-ZINC00717590