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ENAMINE-ZINC03580027

 MMsINC code: MMs01517112
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)NC(CCC)C
InChI:   InChI=1/C20H24N2O3/c1-3-7-13(2)21-18(23)12-25-20(24)19-14-8-4-5-10-16(14)22-17-11-6-9-15(17)19/h4-5,8,10,13H,3,6-7,9,11-12H2,1-2H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.47272  SlogP: 3.18504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441772  Sterimol/B1: 3.61431  Sterimol/B2: 3.76146  Sterimol/B3: 4.66414
  Sterimol/B4: 7.18325  Sterimol/L: 16.9562 
 
 Surface and Volume Properties
  Accessible surface: 643.557  Positive charged surface: 422.355  Negative charged surface: 215.715  Volume: 339.625
  Hydrophobic surface: 510.808  Hydrophilic surface: 132.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.