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IBS-ZINC04677655

 MMsINC code: MMs01888478
Type: Neutral
Formula: C20H25N5O3
SMILES:   O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)c1n[nH]c2c1CC(CC2)C(CC)(C)C
InChI:   InChI=1/C20H25N5O3/c1-4-20(2,3)14-8-9-17-16(11-14)18(23-22-17)19(26)24-21-12-13-6-5-7-15(10-13)25(27)28/h5-7,10,12,14H,4,8-9,11H2,1-3H3,(H,22,23)(H,24,26)/b21-12+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -6.58225  SlogP: 3.62284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203366  Sterimol/B1: 2.79695  Sterimol/B2: 3.23717  Sterimol/B3: 3.65067
  Sterimol/B4: 8.00275  Sterimol/L: 21.3379 
 
 Surface and Volume Properties
  Accessible surface: 655.826  Positive charged surface: 394.393  Negative charged surface: 261.432  Volume: 363.5
  Hydrophobic surface: 378.368  Hydrophilic surface: 277.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.