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PUBCHEM-ZINC03690206

 MMsINC code: MMs03043473
Type: Neutral
Formula: C19H22N2O
SMILES:   O(C)c1ccccc1-c1[nH]c2c(cccc2)c1CCCCN
InChI:   InChI=1/C19H22N2O/c1-22-18-12-5-3-10-16(18)19-15(9-6-7-13-20)14-8-2-4-11-17(14)21-19/h2-5,8,10-12,21H,6-7,9,13,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -4.25027  SlogP: 4.12487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278062  Sterimol/B1: 2.4435  Sterimol/B2: 2.5566  Sterimol/B3: 7.40414
  Sterimol/B4: 9.24521  Sterimol/L: 13.0951 
 
 Surface and Volume Properties
  Accessible surface: 575.05  Positive charged surface: 410.752  Negative charged surface: 160.421  Volume: 310
  Hydrophobic surface: 484.294  Hydrophilic surface: 90.756
 
 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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Ions/Tautomers related molecules


MMs03043474
PUBCHEM-ZINC03690206