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CHEMBRIDGE-ZINC02049849

 MMsINC code: MMs00700821
Type: Neutral
Formula: C15H17NO
SMILES:   O(CCNC)c1ccccc1-c1ccccc1
InChI:   InChI=1/C15H17NO/c1-16-11-12-17-15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -3.62858  SlogP: 2.9518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819916  Sterimol/B1: 2.69062  Sterimol/B2: 3.31247  Sterimol/B3: 5.29548
  Sterimol/B4: 6.84333  Sterimol/L: 12.2433 
 
 Surface and Volume Properties
  Accessible surface: 474.825  Positive charged surface: 333.836  Negative charged surface: 137.304  Volume: 243.25
  Hydrophobic surface: 455.369  Hydrophilic surface: 19.456
 
 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


MMs00700822
CHEMBRIDGE-ZINC02049849