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CHEMBLOCK-ZINC00033643

 MMsINC code: MMs00486343
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)CCN(C3)C(OCC)=O
InChI:   InChI=1/C15H18N2O3/c1-3-20-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.50612  SlogP: 2.95747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369231  Sterimol/B1: 2.35628  Sterimol/B2: 3.44759  Sterimol/B3: 4.25308
  Sterimol/B4: 5.0709  Sterimol/L: 17.1115 
 
 Surface and Volume Properties
  Accessible surface: 519.754  Positive charged surface: 392.723  Negative charged surface: 122.447  Volume: 264.875
  Hydrophobic surface: 418.256  Hydrophilic surface: 101.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.