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COMGENEX-ZINC06682748

MMsINC code: MMs01180895

Type: Neutral
Formula: C19H24N2O3
SMILES:   o1cc(cc1)C(=O)N(Cc1ccccc1)CCC(=O)NC(CC)C
InChI:   InChI=1/C19H24N2O3/c1-3-15(2)20-18(22)9-11-21(13-16-7-5-4-6-8-16)19(23)17-10-12-24-14-17/h4-8,10,12,14-15H,3,9,11,13H2,1-2H3,(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.70225  SlogP: 3.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083752  Sterimol/B1: 2.52833  Sterimol/B2: 2.8652  Sterimol/B3: 4.38951
  Sterimol/B4: 9.02258  Sterimol/L: 16.0228 
 
 Surface and Volume Properties
  Accessible surface: 604.624  Positive charged surface: 349.993  Negative charged surface: 254.631  Volume: 334.75
  Hydrophobic surface: 484.345  Hydrophilic surface: 120.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.