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COMGENEX-ZINC06677033

 MMsINC code: MMs01179452
Type: Neutral
Formula: C25H27N3O
SMILES:   O=C(N(Cc1nccn1C)C1CCCc2c1cccc2)C1CC1c1ccccc1
InChI:   InChI=1/C25H27N3O/c1-27-15-14-26-24(27)17-28(23-13-7-11-18-10-5-6-12-20(18)23)25(29)22-16-21(22)19-8-3-2-4-9-19/h2-6,8-10,12,14-15,21-23H,7,11,13,16-17H2,1H3/t21-,22-,23+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -4.23485  SlogP: 5.35107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195765  Sterimol/B1: 2.5682  Sterimol/B2: 3.34157  Sterimol/B3: 5.18049
  Sterimol/B4: 8.9285  Sterimol/L: 14.5903 
 
 Surface and Volume Properties
  Accessible surface: 594.211  Positive charged surface: 414.281  Negative charged surface: 179.93  Volume: 385
  Hydrophobic surface: 549.262  Hydrophilic surface: 44.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.