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ENAMINE-ZINC03322895

 MMsINC code: MMs01371200
Type: Neutral
Formula: C19H22N2O
SMILES:   O=C(Nc1ccc(cc1)CC)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C19H22N2O/c1-2-15-7-9-18(10-8-15)20-19(22)14-21-12-11-16-5-3-4-6-17(16)13-21/h3-10H,2,11-14H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -4.42577  SlogP: 3.51214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553663  Sterimol/B1: 2.70982  Sterimol/B2: 4.40917  Sterimol/B3: 4.48336
  Sterimol/B4: 4.98328  Sterimol/L: 17.8847 
 
 Surface and Volume Properties
  Accessible surface: 578.187  Positive charged surface: 387.29  Negative charged surface: 190.897  Volume: 308.625
  Hydrophobic surface: 512.199  Hydrophilic surface: 65.988
 
 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


MMs01371201
ENAMINE-ZINC03322895