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ENAMINE-ZINC02629804

 MMsINC code: MMs01261449
Type: Neutral
Formula: C19H25N3O3
SMILES:   O=C1N(CC(=O)NC(C)c2ccccc2)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C19H25N3O3/c1-13-8-10-19(11-9-13)17(24)22(18(25)21-19)12-16(23)20-14(2)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,20,23)(H,21,25)/t13-,14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -4.28853  SlogP: 2.46  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613837  Sterimol/B1: 3.09001  Sterimol/B2: 3.79749  Sterimol/B3: 4.05805
  Sterimol/B4: 4.6891  Sterimol/L: 19.2016 
 
 Surface and Volume Properties
  Accessible surface: 610.495  Positive charged surface: 391.309  Negative charged surface: 219.186  Volume: 337.25
  Hydrophobic surface: 454.459  Hydrophilic surface: 156.036
 
 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.