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ASINEX-ZINC04895349

 MMsINC code: MMs00397725
Type: Ionized
Formula: C20H23N6O3+
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1)C[NH+]1CCC(n2nnc3cc(ccc23)C)CC1
InChI:   InChI=1/C20H22N6O3/c1-14-5-6-19-18(11-14)22-23-25(19)16-7-9-24(10-8-16)13-20(27)21-15-3-2-4-17(12-15)26(28)29/h2-6,11-12,16H,7-10,13H2,1H3,(H,21,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.443 g/mol  logS: -4.73713  SlogP: 1.60192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031823  Sterimol/B1: 2.40988  Sterimol/B2: 4.01898  Sterimol/B3: 4.49036
  Sterimol/B4: 4.80277  Sterimol/L: 22.9245 
 
 Surface and Volume Properties
  Accessible surface: 676.83  Positive charged surface: 385.992  Negative charged surface: 290.838  Volume: 371.5
  Hydrophobic surface: 486.898  Hydrophilic surface: 189.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00397724
ASINEX-ZINC04895349