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CHEMBRIDGE-ZINC04650352

 MMsINC code: MMs00774353
Type: Tautomer
Formula: C15H18N2O
SMILES:   OCC\N=C/1\CCCc2c\1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C15H18N2O/c1-10-5-6-13-12(9-10)11-3-2-4-14(15(11)17-13)16-7-8-18/h5-6,9,17-18H,2-4,7-8H2,1H3/b16-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.76632  SlogP: 2.59399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424845  Sterimol/B1: 2.77918  Sterimol/B2: 3.34317  Sterimol/B3: 4.24234
  Sterimol/B4: 5.99744  Sterimol/L: 14.4864 
 
 Surface and Volume Properties
  Accessible surface: 485.208  Positive charged surface: 344.543  Negative charged surface: 135.745  Volume: 247
  Hydrophobic surface: 407.198  Hydrophilic surface: 78.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00774352
CHEMBRIDGE-ZINC04650352