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PUBCHEM-ZINC03635198

 MMsINC code: MMs03029339
Type: Neutral
Formula: C19H20N2O
SMILES:   O(C)c1cc2c3CC(NC(c3[nH]c2cc1)c1ccccc1)C
InChI:   InChI=1/C19H20N2O/c1-12-10-16-15-11-14(22-2)8-9-17(15)21-19(16)18(20-12)13-6-4-3-5-7-13/h3-9,11-12,18,20-21H,10H2,1-2H3/t12-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.382 g/mol  logS: -3.89756  SlogP: 3.89557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110846  Sterimol/B1: 2.29206  Sterimol/B2: 2.40616  Sterimol/B3: 5.29891
  Sterimol/B4: 8.21072  Sterimol/L: 15.2268 
 
 Surface and Volume Properties
  Accessible surface: 538.53  Positive charged surface: 361.327  Negative charged surface: 171.798  Volume: 296.875
  Hydrophobic surface: 481.245  Hydrophilic surface: 57.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03029340
PUBCHEM-ZINC03635198