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CHEMBLOCK-ZINC04455697

 MMsINC code: MMs00551549
Type: Ionized
Formula: C15H23N4O2+
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1N1CC[NH+](CC1)C
InChI:   InChI=1/C15H22N4O2/c1-16-8-10-18(11-9-16)15-12-13(17-6-2-3-7-17)4-5-14(15)19(20)21/h4-5,12H,2-3,6-11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -2.60465  SlogP: 0.5297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578254  Sterimol/B1: 2.91978  Sterimol/B2: 3.21715  Sterimol/B3: 3.93734
  Sterimol/B4: 6.56732  Sterimol/L: 15.8496 
 
 Surface and Volume Properties
  Accessible surface: 525.917  Positive charged surface: 412.718  Negative charged surface: 113.199  Volume: 291.625
  Hydrophobic surface: 396.685  Hydrophilic surface: 129.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00551548
CHEMBLOCK-ZINC04455697