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ASINEX-ZINC04458512

 MMsINC code: MMs00338782
Type: Neutral
Formula: C18H25N5O4
SMILES:   O=C1N(c2cc(N3CCN(CC3)C(=O)C(C)(C)C)c([N+](=O)[O-])cc2N1C)C
InChI:   InChI=1/C18H25N5O4/c1-18(2,3)16(24)22-8-6-21(7-9-22)14-10-12-13(11-15(14)23(26)27)20(5)17(25)19(12)4/h10-11H,6-9H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.429 g/mol  logS: -2.9403  SlogP: 2.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744913  Sterimol/B1: 3.83353  Sterimol/B2: 4.00837  Sterimol/B3: 4.20781
  Sterimol/B4: 7.25237  Sterimol/L: 16.905 
 
 Surface and Volume Properties
  Accessible surface: 602.794  Positive charged surface: 426.644  Negative charged surface: 176.15  Volume: 348.125
  Hydrophobic surface: 414.251  Hydrophilic surface: 188.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.