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COMGENEX-ZINC06832937

 MMsINC code: MMs01212234
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=298.694 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: 0.0884018  Sterimol/B1: 3.29558  Sterimol/B2: 4.49029  Sterimol/B3: 4.51685
  Sterimol/B4: 6.61112  Sterimol/L: 16.4227 
 
 Surface and Volume Properties
  Accessible surface: 589.94  Positive charged surface: 455.455  Negative charged surface: 134.485  Volume: 352.75
  Hydrophobic surface: 547.96  Hydrophilic surface: 41.98
 
 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:


MMs01212233
COMGENEX-ZINC06832937