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COMGENEX-ZINC04782029

 MMsINC code: MMs01160531
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NCCN1CCCCC1)c1cc(n(c1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H29N3O/c1-20-23(25(29)26-15-18-27-16-9-4-10-17-27)19-24(21-11-5-2-6-12-21)28(20)22-13-7-3-8-14-22/h2-3,5-8,11-14,19H,4,9-10,15-18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.05271  SlogP: 4.66842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302052  Sterimol/B1: 1.969  Sterimol/B2: 3.37489  Sterimol/B3: 3.66925
  Sterimol/B4: 9.57436  Sterimol/L: 20.0217 
 
 Surface and Volume Properties
  Accessible surface: 698.96  Positive charged surface: 472.891  Negative charged surface: 226.069  Volume: 404.125
  Hydrophobic surface: 653.519  Hydrophilic surface: 45.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01160532
COMGENEX-ZINC04782029