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ENAMINE-ZINC02617881

 MMsINC code: MMs01253561
Type: Neutral
Formula: C20H30N2O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H30N2O3/c1-4-25-17-13-9-8-12-16(17)19(23)22-18(14(2)3)20(24)21-15-10-6-5-7-11-15/h8-9,12-15,18H,4-7,10-11H2,1-3H3,(H,21,24)(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.471 g/mol  logS: -4.28306  SlogP: 3.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994567  Sterimol/B1: 1.9756  Sterimol/B2: 2.88979  Sterimol/B3: 6.39535
  Sterimol/B4: 8.40624  Sterimol/L: 17.9888 
 
 Surface and Volume Properties
  Accessible surface: 644.696  Positive charged surface: 461.799  Negative charged surface: 182.897  Volume: 357.625
  Hydrophobic surface: 535.228  Hydrophilic surface: 109.468
 
 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.