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CHEMBRIDGE-ZINC03684359

 MMsINC code: MMs00754644
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH+]1CCC(CC1)C)c1ccc(cc1)CCC
InChI:   InChI=1/C18H29NO2/c1-3-4-16-5-7-18(8-6-16)21-14-17(20)13-19-11-9-15(2)10-12-19/h5-8,15,17,20H,3-4,9-14H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.87995  SlogP: 1.69357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337795  Sterimol/B1: 2.50805  Sterimol/B2: 3.32928  Sterimol/B3: 4.3893
  Sterimol/B4: 4.4033  Sterimol/L: 20.5267 
 
 Surface and Volume Properties
  Accessible surface: 614.06  Positive charged surface: 477.92  Negative charged surface: 136.14  Volume: 323.625
  Hydrophobic surface: 521.846  Hydrophilic surface: 92.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00754643
CHEMBRIDGE-ZINC03684359