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CHEMBRIDGE-ZINC03001135

 MMsINC code: MMs00749825
Type: Ionized
Formula: C15H24NO2+
SMILES:   O(CC[NH2+]CCOC)c1ccc(cc1CC=C)C
InChI:   InChI=1/C15H23NO2/c1-4-5-14-12-13(2)6-7-15(14)18-11-9-16-8-10-17-3/h4,6-7,12,16H,1,5,8-11H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -2.95253  SlogP: 1.31209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183018  Sterimol/B1: 3.36919  Sterimol/B2: 3.40769  Sterimol/B3: 5.4874
  Sterimol/B4: 6.94218  Sterimol/L: 14.7931 
 
 Surface and Volume Properties
  Accessible surface: 558.161  Positive charged surface: 438.724  Negative charged surface: 119.436  Volume: 282.5
  Hydrophobic surface: 487.036  Hydrophilic surface: 71.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00749824
CHEMBRIDGE-ZINC03001135