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AURORAFEINCHEMIE-ZINC04000056

 MMsINC code: MMs00460403
Type: Ionized
Formula: C19H25N2O+
SMILES:   OCC1C\2CC3[NH+](C/C/2=C\C)CCC23C1Nc1c2cccc1
InChI:   InChI=1/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,13-14,17-18,20,22H,7-11H2,1H3/p+1/b12-2+/t13-,14-,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -2.30438  SlogP: 0.964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172248  Sterimol/B1: 3.45409  Sterimol/B2: 4.31865  Sterimol/B3: 5.22075
  Sterimol/B4: 5.47317  Sterimol/L: 14.6459 
 
 Surface and Volume Properties
  Accessible surface: 508.636  Positive charged surface: 381.717  Negative charged surface: 126.919  Volume: 305
  Hydrophobic surface: 404.425  Hydrophilic surface: 104.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs00460402
AURORAFEINCHEMIE-ZINC04000056