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ASINEX-ZINC02738648

 MMsINC code: MMs00277216
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C)c1ccc(cc1)CC[NH2+]Cc1ccccc1
InChI:   InChI=1/C16H19NO/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -2.98074  SlogP: 2.26767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293092  Sterimol/B1: 2.6802  Sterimol/B2: 3.21215  Sterimol/B3: 3.6741
  Sterimol/B4: 4.58752  Sterimol/L: 18.621 
 
 Surface and Volume Properties
  Accessible surface: 537.166  Positive charged surface: 373.349  Negative charged surface: 163.817  Volume: 266.25
  Hydrophobic surface: 497.196  Hydrophilic surface: 39.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00277215
ASINEX-ZINC02738648