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CHEMBRIDGE-ZINC04842641

 MMsINC code: MMs00799978
Type: Ionized
Formula: C16H23N2O2+
SMILES:   O1C(C[NH+](CC1C)CCCOc1ccc(cc1)C#N)C
InChI:   InChI=1/C16H22N2O2/c1-13-11-18(12-14(2)20-13)8-3-9-19-16-6-4-15(10-17)5-7-16/h4-7,13-14H,3,8-9,11-12H2,1-2H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -2.80736  SlogP: 1.01928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523551  Sterimol/B1: 2.05398  Sterimol/B2: 2.65356  Sterimol/B3: 4.74547
  Sterimol/B4: 6.12731  Sterimol/L: 18.5051 
 
 Surface and Volume Properties
  Accessible surface: 568.508  Positive charged surface: 397.228  Negative charged surface: 171.28  Volume: 290.25
  Hydrophobic surface: 417.356  Hydrophilic surface: 151.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00799977
CHEMBRIDGE-ZINC04842641