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SPECS-ZINC05055050

 MMsINC code: MMs03944069
Type: Ionized
Formula: C12H20N5+
SMILES:   [NH2+](CCCn1nccc1)CCCn1nccc1
InChI:   InChI=1/C12H19N5/c1(9-16-11-3-7-14-16)5-13-6-2-10-17-12-4-8-15-17/h3-4,7-8,11-13H,1-2,5-6,9-10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.30441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: 0.01459  SlogP: 0.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420862  Sterimol/B1: 2.4173  Sterimol/B2: 2.98235  Sterimol/B3: 3.64823
  Sterimol/B4: 4.28182  Sterimol/L: 18.209 
 
 Surface and Volume Properties
  Accessible surface: 527.6  Positive charged surface: 402.306  Negative charged surface: 125.295  Volume: 251
  Hydrophobic surface: 423.916  Hydrophilic surface: 103.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs03944068
SPECS-ZINC05055050