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COMGENEX-ZINC06832938

 MMsINC code: MMs01212236
Type: Tautomer
Formula: C20H29N3O3
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCCCC2)C(=O)NCCN(C)C
InChI:   InChI=1/C20H29N3O3/c1-22(2)14-13-21-18(24)17-15-26-20(11-7-4-8-12-20)23(17)19(25)16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.31406  SlogP: 1.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815235  Sterimol/B1: 3.52147  Sterimol/B2: 3.7896  Sterimol/B3: 3.91986
  Sterimol/B4: 7.34717  Sterimol/L: 16.4248 
 
 Surface and Volume Properties
  Accessible surface: 585.821  Positive charged surface: 459.721  Negative charged surface: 126.1  Volume: 354.25
  Hydrophobic surface: 545.326  Hydrophilic surface: 40.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01212235
COMGENEX-ZINC06832938