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ASINEX-ZINC04413472

 MMsINC code: MMs00334246
Type: Ionized
Formula: C22H25N2O2+
SMILES:   O(Cc1cc(ccc1)C)c1ccc(cc1OC)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C22H24N2O2/c1-17-5-3-6-19(11-17)16-26-21-9-8-18(12-22(21)25-2)13-24-15-20-7-4-10-23-14-20/h3-12,14,24H,13,15-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.454 g/mol  logS: -3.95333  SlogP: 4.04042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755694  Sterimol/B1: 2.90851  Sterimol/B2: 3.92359  Sterimol/B3: 4.87752
  Sterimol/B4: 7.57109  Sterimol/L: 20.1894 
 
 Surface and Volume Properties
  Accessible surface: 690.624  Positive charged surface: 501.546  Negative charged surface: 189.078  Volume: 367.875
  Hydrophobic surface: 631.779  Hydrophilic surface: 58.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00334245
ASINEX-ZINC04413472