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ENAMINE-ZINC03378564

 MMsINC code: MMs01405449
Type: Ionized
Formula: C16H20NO+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C[NH2+]CC
InChI:   InChI=1/C16H19NO/c1-2-17-12-14-8-10-16(11-9-14)18-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.24648  SlogP: 2.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438569  Sterimol/B1: 2.52312  Sterimol/B2: 2.96111  Sterimol/B3: 4.51111
  Sterimol/B4: 4.84844  Sterimol/L: 18.3373 
 
 Surface and Volume Properties
  Accessible surface: 538.482  Positive charged surface: 359.987  Negative charged surface: 178.496  Volume: 267.25
  Hydrophobic surface: 474.67  Hydrophilic surface: 63.812
 
 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:


MMs01405448
ENAMINE-ZINC03378564