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IBS-ZINC04028824

 MMsINC code: MMs01875645
Type: Neutral
Formula: C15H22N+
SMILES:   [NH2+]1C(C(CCC1C)C(C)=C)c1ccccc1
InChI:   InChI=1/C15H21N/c1-11(2)14-10-9-12(3)16-15(14)13-7-5-4-6-8-13/h4-8,12,14-16H,1,9-10H2,2-3H3/p+1/t12-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -2.87714  SlogP: 2.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253534  Sterimol/B1: 2.51888  Sterimol/B2: 3.144  Sterimol/B3: 4.55684
  Sterimol/B4: 6.8605  Sterimol/L: 12.467 
 
 Surface and Volume Properties
  Accessible surface: 453.004  Positive charged surface: 308.949  Negative charged surface: 144.055  Volume: 251.625
  Hydrophobic surface: 397.754  Hydrophilic surface: 55.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01875646
IBS-ZINC04028824