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ASINEX-ZINC04848159

 MMsINC code: MMs00378532
Type: Neutral
Formula: C21H26N6O3
SMILES:   O=C(Nc1cnc2n(Cc3cc([N+](=O)[O-])ccc3)c(nc2c1C)CCCC)NCC
InChI:   InChI=1/C21H26N6O3/c1-4-6-10-18-25-19-14(3)17(24-21(28)22-5-2)12-23-20(19)26(18)13-15-8-7-9-16(11-15)27(29)30/h7-9,11-12H,4-6,10,13H2,1-3H3,(H2,22,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.478 g/mol  logS: -5.99113  SlogP: 4.44659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587561  Sterimol/B1: 2.41368  Sterimol/B2: 2.64257  Sterimol/B3: 5.41295
  Sterimol/B4: 12.0118  Sterimol/L: 19.1965 
 
 Surface and Volume Properties
  Accessible surface: 710.643  Positive charged surface: 468.601  Negative charged surface: 242.042  Volume: 394.375
  Hydrophobic surface: 500.989  Hydrophilic surface: 209.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.