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ASINEX-ZINC04011763

 MMsINC code: MMs00296189
Type: Ionized
Formula: C21H27N2O+
SMILES:   O=C(NC1(CC[NH+](C)C(C1C)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C21H26N2O/c1-16-20(18-10-6-4-7-11-18)23(3)15-14-21(16,22-17(2)24)19-12-8-5-9-13-19/h4-13,16,20H,14-15H2,1-3H3,(H,22,24)/p+1/t16-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.46 g/mol  logS: -3.93392  SlogP: 2.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341017  Sterimol/B1: 2.79155  Sterimol/B2: 3.31723  Sterimol/B3: 6.48301
  Sterimol/B4: 6.80272  Sterimol/L: 13.8131 
 
 Surface and Volume Properties
  Accessible surface: 558.353  Positive charged surface: 370.124  Negative charged surface: 188.229  Volume: 348.75
  Hydrophobic surface: 486.337  Hydrophilic surface: 72.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00296188
ASINEX-ZINC04011763