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NCID-ZINC05065159

 MMsINC code: MMs02436609
Type: Neutral
Formula: C15H22N+
SMILES:   [NH2+](CC)C1C2CC(CC2)C1c1ccccc1
InChI:   InChI=1/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3/p+1/t12-,13+,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -2.73333  SlogP: 2.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263799  Sterimol/B1: 2.278  Sterimol/B2: 2.57927  Sterimol/B3: 4.3121
  Sterimol/B4: 8.11476  Sterimol/L: 11.2498 
 
 Surface and Volume Properties
  Accessible surface: 449.224  Positive charged surface: 325.687  Negative charged surface: 123.537  Volume: 246
  Hydrophobic surface: 419.417  Hydrophilic surface: 29.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs02436610
NCID-ZINC05065159