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IBS-ZINC04997536

 MMsINC code: MMs01911363
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccncc1
InChI:   InChI=1/C23H23N3O/c27-23(21-11-13-24-14-12-21)26-17-15-25(16-18-26)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22H,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.907 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: 0.1139  Sterimol/B1: 2.13544  Sterimol/B2: 3.48206  Sterimol/B3: 4.38757
  Sterimol/B4: 9.11539  Sterimol/L: 16.1101 
 
 Surface and Volume Properties
  Accessible surface: 622.259  Positive charged surface: 415.231  Negative charged surface: 207.028  Volume: 358.875
  Hydrophobic surface: 571.309  Hydrophilic surface: 50.95
 
 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


MMs01911364
IBS-ZINC04997536