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ASINEX-ZINC00172228

 MMsINC code: MMs00084109
Type: Neutral
Formula: C16H19NO
SMILES:   O(C)c1ccc(cc1)CNCc1cc(ccc1)C
InChI:   InChI=1/C16H19NO/c1-13-4-3-5-15(10-13)12-17-11-14-6-8-16(18-2)9-7-14/h3-10,17H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.41758  SlogP: 3.82622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102502  Sterimol/B1: 2.42934  Sterimol/B2: 2.86156  Sterimol/B3: 4.91654
  Sterimol/B4: 5.98432  Sterimol/L: 16.2223 
 
 Surface and Volume Properties
  Accessible surface: 527.613  Positive charged surface: 356.811  Negative charged surface: 170.802  Volume: 261.5
  Hydrophobic surface: 493.094  Hydrophilic surface: 34.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00084110
ASINEX-ZINC00172228