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NCID-ZINC01602370

 MMsINC code: MMs02255241
Type: Ionized
Formula: C15H26N3+
SMILES:   [NH+]1(CCCCC1)CCN(C(C)C)c1ncccc1
InChI:   InChI=1/C15H25N3/c1-14(2)18(15-8-4-5-9-16-15)13-12-17-10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.394 g/mol  logS: -1.64748  SlogP: 1.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160522  Sterimol/B1: 2.39911  Sterimol/B2: 2.68203  Sterimol/B3: 4.76021
  Sterimol/B4: 8.01115  Sterimol/L: 13.0085 
 
 Surface and Volume Properties
  Accessible surface: 483.793  Positive charged surface: 377.608  Negative charged surface: 106.186  Volume: 277.875
  Hydrophobic surface: 427.324  Hydrophilic surface: 56.469
 
 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:


MMs02255239
NCID-ZINC01602370