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COMGENEX-ZINC04420660

 MMsINC code: MMs01138072
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NCCN1CCCC1)c1cc(n(c1C)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H29N3O/c1-19-10-12-22(13-11-19)28-20(2)23(18-24(28)21-8-4-3-5-9-21)25(29)26-14-17-27-15-6-7-16-27/h3-5,8-13,18H,6-7,14-17H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.32486  SlogP: 4.58674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281946  Sterimol/B1: 2.83855  Sterimol/B2: 3.34627  Sterimol/B3: 3.43169
  Sterimol/B4: 8.81632  Sterimol/L: 20.3151 
 
 Surface and Volume Properties
  Accessible surface: 711.663  Positive charged surface: 481.559  Negative charged surface: 230.104  Volume: 406.625
  Hydrophobic surface: 661.59  Hydrophilic surface: 50.073
 
 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


MMs01138073
COMGENEX-ZINC04420660