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CHEMBLOCK-ZINC02178158

 MMsINC code: MMs00529778
Type: Tautomer
Formula: C11H23N3+2
SMILES:   [NH+](CCC[NH2+]Cc1n(ccc1)C)(C)C
InChI:   InChI=1/C11H21N3/c1-13(2)8-5-7-12-10-11-6-4-9-14(11)3/h4,6,9,12H,5,7-8,10H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.326 g/mol  logS: 0.33359  SlogP: -0.7513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560895  Sterimol/B1: 1.98485  Sterimol/B2: 2.35351  Sterimol/B3: 4.04493
  Sterimol/B4: 5.86396  Sterimol/L: 15.0327 
 
 Surface and Volume Properties
  Accessible surface: 478.355  Positive charged surface: 410.504  Negative charged surface: 67.8506  Volume: 232.375
  Hydrophobic surface: 367.556  Hydrophilic surface: 110.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00529777
CHEMBLOCK-ZINC02178158