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ENAMINE-ZINC03346209

 MMsINC code: MMs01386478
Type: Neutral
Formula: C19H21N3O3
SMILES:   O=C1N(CC(=O)Nc2cc3c(cc2)cccc3)C(=O)NC1CC(C)C
InChI:   InChI=1/C19H21N3O3/c1-12(2)9-16-18(24)22(19(25)21-16)11-17(23)20-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,12,16H,9,11H2,1-2H3,(H,20,23)(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -5.46822  SlogP: 2.7448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401463  Sterimol/B1: 2.84914  Sterimol/B2: 3.06499  Sterimol/B3: 4.60267
  Sterimol/B4: 7.86004  Sterimol/L: 17.1867 
 
 Surface and Volume Properties
  Accessible surface: 605.401  Positive charged surface: 365.037  Negative charged surface: 230.37  Volume: 325.875
  Hydrophobic surface: 421.319  Hydrophilic surface: 184.082
 
 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.