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CHEMBRIDGE-ZINC04670795

 MMsINC code: MMs00775588
Type: Ionized
Formula: C19H24NO2+
SMILES:   O(CC=C)c1ccc(cc1OC)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C19H23NO2/c1-4-12-22-18-11-10-16(13-19(18)21-3)14-20-15(2)17-8-6-5-7-9-17/h4-11,13,15,20H,1,12,14H2,2-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -3.79309  SlogP: 3.4465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123395  Sterimol/B1: 2.2707  Sterimol/B2: 2.42656  Sterimol/B3: 6.23509
  Sterimol/B4: 7.7537  Sterimol/L: 17.5102 
 
 Surface and Volume Properties
  Accessible surface: 623.63  Positive charged surface: 423.742  Negative charged surface: 199.888  Volume: 324.625
  Hydrophobic surface: 517.374  Hydrophilic surface: 106.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00775587
CHEMBRIDGE-ZINC04670795