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ENAMINE-ZINC06561064

 MMsINC code: MMs01674668
Type: Neutral
Formula: C18H26N2O3
SMILES:   O(C)c1ccccc1C(NC(=O)CNC(=O)C1CCCCC1)C
InChI:   InChI=1/C18H26N2O3/c1-13(15-10-6-7-11-16(15)23-2)20-17(21)12-19-18(22)14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -3.93569  SlogP: 2.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496015  Sterimol/B1: 2.03416  Sterimol/B2: 4.6827  Sterimol/B3: 5.16701
  Sterimol/B4: 5.75519  Sterimol/L: 17.9654 
 
 Surface and Volume Properties
  Accessible surface: 613.106  Positive charged surface: 446.439  Negative charged surface: 166.666  Volume: 321.875
  Hydrophobic surface: 515.667  Hydrophilic surface: 97.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.