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PUBCHEM-ZINC05979424

 MMsINC code: MMs03474823
Type: Ionized
Formula: C11H18N3+
SMILES:   [NH2+]1Cc2ccc(nc2N(CC1)CC)C
InChI:   InChI=1/C11H17N3/c1-3-14-7-6-12-8-10-5-4-9(2)13-11(10)14/h4-5,12H,3,6-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -0.87096  SlogP: 0.55972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116337  Sterimol/B1: 2.39089  Sterimol/B2: 3.18984  Sterimol/B3: 3.30989
  Sterimol/B4: 8.1065  Sterimol/L: 11.3783 
 
 Surface and Volume Properties
  Accessible surface: 411.828  Positive charged surface: 331.689  Negative charged surface: 80.1388  Volume: 210.125
  Hydrophobic surface: 322.77  Hydrophilic surface: 89.058
 
 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:


MMs03474822
PUBCHEM-ZINC05979424