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IBS-ZINC05148975

 MMsINC code: MMs01924433
Type: Neutral
Formula: C18H24N6O3
SMILES:   O(CC)c1ccc(Nc2nc(N3CC(CCC3)C)c([N+](=O)[O-])c(n2)N)cc1
InChI:   InChI=1/C18H24N6O3/c1-3-27-14-8-6-13(7-9-14)20-18-21-16(19)15(24(25)26)17(22-18)23-10-4-5-12(2)11-23/h6-9,12H,3-5,10-11H2,1-2H3,(H3,19,20,21,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.429 g/mol  logS: -4.90435  SlogP: 3.3456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494033  Sterimol/B1: 3.97096  Sterimol/B2: 4.00174  Sterimol/B3: 4.38107
  Sterimol/B4: 5.96756  Sterimol/L: 19.2808 
 
 Surface and Volume Properties
  Accessible surface: 648.746  Positive charged surface: 443.853  Negative charged surface: 204.894  Volume: 348.25
  Hydrophobic surface: 421.206  Hydrophilic surface: 227.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.