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CHEMBRIDGE-ZINC02825229

 MMsINC code: MMs00720830
Type: Neutral
Formula: C18H23NO2
SMILES:   O(CCCNCCc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C18H23NO2/c1-20-17-8-10-18(11-9-17)21-15-5-13-19-14-12-16-6-3-2-4-7-16/h2-4,6-11,19H,5,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.28372  SlogP: 3.29637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266955  Sterimol/B1: 1.969  Sterimol/B2: 3.5779  Sterimol/B3: 3.69348
  Sterimol/B4: 6.45117  Sterimol/L: 20.6575 
 
 Surface and Volume Properties
  Accessible surface: 615.064  Positive charged surface: 426.462  Negative charged surface: 188.602  Volume: 305.375
  Hydrophobic surface: 578.26  Hydrophilic surface: 36.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00720831
CHEMBRIDGE-ZINC02825229