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NCID-ZINC01718378

 MMsINC code: MMs02343763
Type: Ionized
Formula: C17H28N3+
SMILES:   [NH+](CCN(C\C=C\C=C\C)c1ncccc1)(CC)CC
InChI:   InChI=1/C17H27N3/c1-4-7-8-11-14-20(16-15-19(5-2)6-3)17-12-9-10-13-18-17/h4,7-13H,5-6,14-16H2,1-3H3/p+1/b7-4+,11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.432 g/mol  logS: -2.85268  SlogP: 1.945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115434  Sterimol/B1: 2.20846  Sterimol/B2: 2.32801  Sterimol/B3: 6.24355
  Sterimol/B4: 8.86918  Sterimol/L: 16.1451 
 
 Surface and Volume Properties
  Accessible surface: 606.121  Positive charged surface: 439.672  Negative charged surface: 166.449  Volume: 322.25
  Hydrophobic surface: 508.14  Hydrophilic surface: 97.981
 
 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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Parent related molecule:


MMs02343761
NCID-ZINC01718378