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ASINEX-ZINC04046664

 MMsINC code: MMs00298466
Type: Neutral
Formula: C13H20N4O2
SMILES:   O=[N+]([O-])c1ccc(NCCN)cc1N1CCCCC1
InChI:   InChI=1/C13H20N4O2/c14-6-7-15-11-4-5-12(17(18)19)13(10-11)16-8-2-1-3-9-16/h4-5,10,15H,1-3,6-9,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.329 g/mol  logS: -2.34449  SlogP: 1.9557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688115  Sterimol/B1: 3.53283  Sterimol/B2: 3.7146  Sterimol/B3: 4.42368
  Sterimol/B4: 5.73867  Sterimol/L: 15.1599 
 
 Surface and Volume Properties
  Accessible surface: 505.046  Positive charged surface: 362.556  Negative charged surface: 142.49  Volume: 256.375
  Hydrophobic surface: 341.046  Hydrophilic surface: 164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00298467
ASINEX-ZINC04046664