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COMGENEX-ZINC04874457

 MMsINC code: MMs01164740
Type: Neutral
Formula: C24H30N2O
SMILES:   O(CCCN(Cc1ccccc1C)Cc1n(ccc1)Cc1ccccc1)C
InChI:   InChI=1/C24H30N2O/c1-21-10-6-7-13-23(21)19-25(15-9-17-27-2)20-24-14-8-16-26(24)18-22-11-4-3-5-12-22/h3-8,10-14,16H,9,15,17-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -4.10061  SlogP: 5.68272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15412  Sterimol/B1: 2.8718  Sterimol/B2: 4.21949  Sterimol/B3: 5.1714
  Sterimol/B4: 9.9896  Sterimol/L: 16.0144 
 
 Surface and Volume Properties
  Accessible surface: 654.453  Positive charged surface: 446.099  Negative charged surface: 208.354  Volume: 394.375
  Hydrophobic surface: 619.534  Hydrophilic surface: 34.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01164741
COMGENEX-ZINC04874457