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ENAMINE-ZINC03888572

 MMsINC code: MMs01529656
Type: Ionized
Formula: C12H18N4+2
SMILES:   [nH+]1c2n(cc1CN1CC[NH2+]CC1)C=CC=C2
InChI:   InChI=1/C12H16N4/c1-2-6-16-10-11(14-12(16)3-1)9-15-7-4-13-5-8-15/h1-3,6,10,13H,4-5,7-9H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.304 g/mol  logS: -0.50709  SlogP: -0.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100182  Sterimol/B1: 2.93112  Sterimol/B2: 3.47167  Sterimol/B3: 3.76637
  Sterimol/B4: 4.48104  Sterimol/L: 14.0236 
 
 Surface and Volume Properties
  Accessible surface: 453.501  Positive charged surface: 396.248  Negative charged surface: 57.2528  Volume: 229
  Hydrophobic surface: 326.143  Hydrophilic surface: 127.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs01529653
ENAMINE-ZINC03888572