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PUBCHEM-ZINC05157996

 MMsINC code: MMs03214327
Type: Neutral
Formula: C19H24N2O
SMILES:   OCC(C=C)C1CC2N(CC1)CCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -2.87535  SlogP: 3.36707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830462  Sterimol/B1: 2.23733  Sterimol/B2: 2.55489  Sterimol/B3: 4.96616
  Sterimol/B4: 7.63739  Sterimol/L: 15.6515 
 
 Surface and Volume Properties
  Accessible surface: 534.77  Positive charged surface: 380.105  Negative charged surface: 149.258  Volume: 306.625
  Hydrophobic surface: 441.385  Hydrophilic surface: 93.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03214328
PUBCHEM-ZINC05157996