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MAYBRIDGE-ZINC00113000

 MMsINC code: MMs02133778
Type: Neutral
Formula: C13H18N3+
SMILES:   [NH+]1(CCN(CC1)c1cc(ccc1)C)CC#N
InChI:   InChI=1/C13H17N3/c1-12-3-2-4-13(11-12)16-9-7-15(6-5-14)8-10-16/h2-4,11H,6-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.308 g/mol  logS: -2.18592  SlogP: 0.223504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721229  Sterimol/B1: 2.35358  Sterimol/B2: 2.6019  Sterimol/B3: 4.24029
  Sterimol/B4: 6.08921  Sterimol/L: 14.7674 
 
 Surface and Volume Properties
  Accessible surface: 461.123  Positive charged surface: 326.83  Negative charged surface: 134.294  Volume: 237.875
  Hydrophobic surface: 348.619  Hydrophilic surface: 112.504
 
 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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Ions/Tautomers related molecules


MMs02133779
MAYBRIDGE-ZINC00113000