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ENAMINE-ZINC06115060

MMsINC code: MMs01658495

Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C(=O)c1c2c([nH]c1)cccc2)C(C(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C19H18N2O3/c1-12-7-9-14(10-8-12)21-18(22)13(2)24-19(23)16-11-20-17-6-4-3-5-15(16)17/h3-11,13,20H,1-2H3,(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.85407  SlogP: 3.66032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377216  Sterimol/B1: 2.61512  Sterimol/B2: 3.18337  Sterimol/B3: 4.70109
  Sterimol/B4: 5.40417  Sterimol/L: 19.6805 
 
 Surface and Volume Properties
  Accessible surface: 601.424  Positive charged surface: 337.247  Negative charged surface: 258.148  Volume: 313.25
  Hydrophobic surface: 468.152  Hydrophilic surface: 133.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.