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KEYORGANICS-ZINC04054205

 MMsINC code: MMs02120139
Type: Neutral
Formula: C19H24N2O
SMILES:   Oc1cc(cc(C)c1CN1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C19H24N2O/c1-15-12-16(2)18(19(22)13-15)14-20-8-10-21(11-9-20)17-6-4-3-5-7-17/h3-7,12-13,22H,8-11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.71281  SlogP: 3.59764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122506  Sterimol/B1: 2.54209  Sterimol/B2: 3.21521  Sterimol/B3: 5.69674
  Sterimol/B4: 5.83507  Sterimol/L: 16.7749 
 
 Surface and Volume Properties
  Accessible surface: 554.777  Positive charged surface: 371.666  Negative charged surface: 183.112  Volume: 309.375
  Hydrophobic surface: 497.08  Hydrophilic surface: 57.697
 
 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


MMs02120140
KEYORGANICS-ZINC04054205