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ASINEX-ZINC02497388

 MMsINC code: MMs00273564
Type: Ionized
Formula: C14H26N3+
SMILES:   [NH2+](CCCn1ccnc1)C1CCC(CC1)CC
InChI:   InChI=1/C14H25N3/c1-2-13-4-6-14(7-5-13)16-8-3-10-17-11-9-15-12-17/h9,11-14,16H,2-8,10H2,1H3/p+1/t13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.383 g/mol  logS: -2.32901  SlogP: 2.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434184  Sterimol/B1: 2.30971  Sterimol/B2: 2.90783  Sterimol/B3: 3.49024
  Sterimol/B4: 5.27437  Sterimol/L: 17.9982 
 
 Surface and Volume Properties
  Accessible surface: 523.396  Positive charged surface: 437.034  Negative charged surface: 86.362  Volume: 267.875
  Hydrophobic surface: 438.801  Hydrophilic surface: 84.595
 
 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:


MMs00273562
ASINEX-ZINC02497388