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ENAMINE-ZINC03338544

 MMsINC code: MMs01381457
Type: Neutral
Formula: C20H31N3O3
SMILES:   O=C(NC(C(C)C)C(=O)N(CC(=O)NC(C)C)CC)c1cc(ccc1)C
InChI:   InChI=1/C20H31N3O3/c1-7-23(12-17(24)21-14(4)5)20(26)18(13(2)3)22-19(25)16-10-8-9-15(6)11-16/h8-11,13-14,18H,7,12H2,1-6H3,(H,21,24)(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.486 g/mol  logS: -3.95646  SlogP: 2.12252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919446  Sterimol/B1: 2.4669  Sterimol/B2: 2.82509  Sterimol/B3: 5.42691
  Sterimol/B4: 9.19041  Sterimol/L: 17.7046 
 
 Surface and Volume Properties
  Accessible surface: 650.101  Positive charged surface: 428.37  Negative charged surface: 221.731  Volume: 376.625
  Hydrophobic surface: 485.332  Hydrophilic surface: 164.769
 
 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.