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NCID-ZINC02024522

 MMsINC code: MMs02377991
Type: Neutral
Formula: C15H26N+
SMILES:   [NH2+](C(CCCC)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C15H25N/c1-5-6-12-14(16-15(2,3)4)13-10-8-7-9-11-13/h7-11,14,16H,5-6,12H2,1-4H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.38 g/mol  logS: -3.64204  SlogP: 3.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18285  Sterimol/B1: 3.02996  Sterimol/B2: 3.46651  Sterimol/B3: 3.7834
  Sterimol/B4: 7.09214  Sterimol/L: 13.5791 
 
 Surface and Volume Properties
  Accessible surface: 494.964  Positive charged surface: 350.42  Negative charged surface: 144.544  Volume: 268.625
  Hydrophobic surface: 420.366  Hydrophilic surface: 74.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02377992
NCID-ZINC02024522