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NCID-ZINC01561653

 MMsINC code: MMs02223769
Type: Neutral
Formula: C13H18N3+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)CCC#N
InChI:   InChI=1/C13H17N3/c14-7-4-8-15-9-11-16(12-10-15)13-5-2-1-3-6-13/h1-3,5-6H,4,8-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.308 g/mol  logS: -1.59392  SlogP: 0.305184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671448  Sterimol/B1: 2.60096  Sterimol/B2: 3.48998  Sterimol/B3: 4.10113
  Sterimol/B4: 4.25418  Sterimol/L: 16.0351 
 
 Surface and Volume Properties
  Accessible surface: 463.595  Positive charged surface: 330.603  Negative charged surface: 132.993  Volume: 235.875
  Hydrophobic surface: 347.412  Hydrophilic surface: 116.183
 
 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


MMs02223770
NCID-ZINC01561653