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CHEMDIV-ZINC04991847

 MMsINC code: MMs00977113
Type: Ionized
Formula: C14H18N3O+
SMILES:   Oc1n(nc(c1)C1CC[NH2+]CC1)-c1ccccc1
InChI:   InChI=1/C14H17N3O/c18-14-10-13(11-6-8-15-9-7-11)16-17(14)12-4-2-1-3-5-12/h1-5,10-11,15,18H,6-9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.318 g/mol  logS: -1.84554  SlogP: 1.0187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649337  Sterimol/B1: 3.40455  Sterimol/B2: 3.64399  Sterimol/B3: 3.64512
  Sterimol/B4: 6.09469  Sterimol/L: 15.02 
 
 Surface and Volume Properties
  Accessible surface: 482.118  Positive charged surface: 335.45  Negative charged surface: 146.668  Volume: 250.25
  Hydrophobic surface: 378.048  Hydrophilic surface: 104.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00977112
CHEMDIV-ZINC04991847