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CHEMBRIDGE-ZINC04977703

 MMsINC code: MMs00816643
Type: Ionized
Formula: C14H23N2+
SMILES:   [NH+]1(CCN(CC1)C)Cc1ccc(cc1C)C
InChI:   InChI=1/C14H22N2/c1-12-4-5-14(13(2)10-12)11-16-8-6-15(3)7-9-16/h4-5,10H,6-9,11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.352 g/mol  logS: -2.22651  SlogP: 0.90014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120628  Sterimol/B1: 2.70729  Sterimol/B2: 2.91235  Sterimol/B3: 4.6588
  Sterimol/B4: 5.61726  Sterimol/L: 14.554 
 
 Surface and Volume Properties
  Accessible surface: 475.095  Positive charged surface: 379.016  Negative charged surface: 96.0791  Volume: 253.375
  Hydrophobic surface: 455.83  Hydrophilic surface: 19.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00816641
CHEMBRIDGE-ZINC04977703