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ENAMINE-ZINC05798123

 MMsINC code: MMs01640405
Type: Neutral
Formula: C20H29N3O3
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H29N3O3/c1-12(2)14(5)21-17(24)11-23-18(25)20(6,22-19(23)26)16-9-7-15(8-10-16)13(3)4/h7-10,12-14H,11H2,1-6H3,(H,21,24)(H,22,26)/t14-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -4.86449  SlogP: 3.0492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752358  Sterimol/B1: 2.37363  Sterimol/B2: 3.35843  Sterimol/B3: 4.23577
  Sterimol/B4: 9.43967  Sterimol/L: 16.8883 
 
 Surface and Volume Properties
  Accessible surface: 658.217  Positive charged surface: 431.231  Negative charged surface: 226.985  Volume: 363.125
  Hydrophobic surface: 426.297  Hydrophilic surface: 231.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.