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COMGENEX-ZINC00732559

 MMsINC code: MMs01125330
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(NCCc1ccccc1)CC
InChI:   InChI=1/C26H27N3O/c1-2-23(27-18-17-20-11-5-3-6-12-20)25-28-24-16-10-9-15-22(24)26(30)29(25)19-21-13-7-4-8-14-21/h3-16,23,27H,2,17-19H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -5.97865  SlogP: 5.24987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135724  Sterimol/B1: 2.32878  Sterimol/B2: 2.55237  Sterimol/B3: 6.04882
  Sterimol/B4: 9.97441  Sterimol/L: 17.8418 
 
 Surface and Volume Properties
  Accessible surface: 690.184  Positive charged surface: 404.816  Negative charged surface: 285.368  Volume: 411.375
  Hydrophobic surface: 627.127  Hydrophilic surface: 63.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01125331
COMGENEX-ZINC00732559