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COMGENEX-ZINC06711269

 MMsINC code: MMs01191329
Type: Neutral
Formula: C19H27N3O3
SMILES:   O1CC(N(C(=O)CC)C12CC(CCC2)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C19H27N3O3/c1-3-17(23)22-16(13-25-19(22)8-4-6-14(2)10-19)18(24)21-12-15-7-5-9-20-11-15/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3,(H,21,24)/t14-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -2.88238  SlogP: 2.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861068  Sterimol/B1: 1.9845  Sterimol/B2: 3.93818  Sterimol/B3: 4.55522
  Sterimol/B4: 8.04028  Sterimol/L: 17.4167 
 
 Surface and Volume Properties
  Accessible surface: 613.812  Positive charged surface: 460.744  Negative charged surface: 153.067  Volume: 342
  Hydrophobic surface: 495.827  Hydrophilic surface: 117.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.