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CHEMBRIDGE-ZINC02485547

 MMsINC code: MMs00710465
Type: Neutral
Formula: C15H21N2+
SMILES:   [NH2+](CC)C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C15H20N2/c1-3-16-14-6-4-5-11-12-9-10(2)7-8-13(12)17-15(11)14/h7-9,14,16-17H,3-6H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.93235  SlogP: 2.53249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502534  Sterimol/B1: 2.55687  Sterimol/B2: 2.95136  Sterimol/B3: 3.87774
  Sterimol/B4: 6.89422  Sterimol/L: 15.2197 
 
 Surface and Volume Properties
  Accessible surface: 482.02  Positive charged surface: 354.553  Negative charged surface: 122.392  Volume: 252.375
  Hydrophobic surface: 415.038  Hydrophilic surface: 66.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00710466
CHEMBRIDGE-ZINC02485547