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KEYORGANICS-ZINC04054205

 MMsINC code: MMs02120140
Type: Ionized
Formula: C19H25N2O+
SMILES:   Oc1cc(cc(C)c1C[NH+]1CCN(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.68842  SlogP: 2.18054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975913  Sterimol/B1: 2.71828  Sterimol/B2: 3.04382  Sterimol/B3: 5.39681
  Sterimol/B4: 6.12939  Sterimol/L: 17.5767 
 
 Surface and Volume Properties
  Accessible surface: 580.602  Positive charged surface: 408.073  Negative charged surface: 172.529  Volume: 319.125
  Hydrophobic surface: 527.338  Hydrophilic surface: 53.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02120139
KEYORGANICS-ZINC04054205