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CHEMBRIDGE-ZINC03003233

 MMsINC code: MMs00751143
Type: Neutral
Formula: C18H23NO
SMILES:   O(CCNCCCC)c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H23NO/c1-2-3-13-19-14-15-20-18-12-8-7-11-17(18)16-9-5-4-6-10-16/h4-12,19H,2-3,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.67278  SlogP: 4.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690681  Sterimol/B1: 2.35747  Sterimol/B2: 4.63121  Sterimol/B3: 5.53679
  Sterimol/B4: 5.70607  Sterimol/L: 16.0363 
 
 Surface and Volume Properties
  Accessible surface: 552.315  Positive charged surface: 383.201  Negative charged surface: 165.47  Volume: 297.75
  Hydrophobic surface: 515.043  Hydrophilic surface: 37.272
 
 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


MMs00751144
CHEMBRIDGE-ZINC03003233