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PUBCHEM-ZINC06257122

 MMsINC code: MMs03642728
Type: Neutral
Formula: C24H23N3O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1ncccc1C
InChI:   InChI=1/C24H23N3O/c1-16-6-5-12-25-22(16)24-23-19(11-13-26-24)20-14-18(9-10-21(20)27-23)28-15-17-7-3-2-4-8-17/h2-10,12,14,24,26-27H,11,13,15H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -4.3935  SlogP: 5.04729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680735  Sterimol/B1: 1.969  Sterimol/B2: 3.53937  Sterimol/B3: 6.40401
  Sterimol/B4: 6.76708  Sterimol/L: 19.3002 
 
 Surface and Volume Properties
  Accessible surface: 662.731  Positive charged surface: 424.008  Negative charged surface: 232.694  Volume: 370.125
  Hydrophobic surface: 617.89  Hydrophilic surface: 44.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03642729
PUBCHEM-ZINC06257122