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COMGENEX-ZINC04917682

 MMsINC code: MMs01168433
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1cc(ccc1)Cn1cccc1CN(Cc1ccc(cc1)C)CCOC
InChI:   InChI=1/C24H30N2O2/c1-20-9-11-21(12-10-20)17-25(14-15-27-2)19-23-7-5-13-26(23)18-22-6-4-8-24(16-22)28-3/h4-13,16H,14-15,17-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -3.94922  SlogP: 5.30122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244208  Sterimol/B1: 2.15681  Sterimol/B2: 4.02868  Sterimol/B3: 5.04506
  Sterimol/B4: 11.9585  Sterimol/L: 13.6096 
 
 Surface and Volume Properties
  Accessible surface: 647.052  Positive charged surface: 479.21  Negative charged surface: 167.842  Volume: 400.625
  Hydrophobic surface: 609.535  Hydrophilic surface: 37.517
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01168434
COMGENEX-ZINC04917682