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ACROSORGANICS-ZINC04262474

 MMsINC code: MMs00017559
Type: Neutral
Formula: C28H28N6O4
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2NCCCCCCNC(=O)Cc1c2c([nH]c1-c1cc
ccc1)cccc2
InChI:   InChI=1/C28H28N6O4/c35-25(18-21-20-12-6-7-13-22(20)31-26(21)19-10-4-3-5-11-19)30-17-9-2-1-8-16-29-23-14-15-24(34(36)37)28-27(23)32-38-33-28/h3-7,10-15,29,31H,1-2,8-9,16-18H2,(H,30,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.57 g/mol  logS: -7.92032  SlogP: 5.61047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270987  Sterimol/B1: 2.53236  Sterimol/B2: 4.33245  Sterimol/B3: 4.37296
  Sterimol/B4: 11.1623  Sterimol/L: 25.4868 
 
 Surface and Volume Properties
  Accessible surface: 859.021  Positive charged surface: 498.907  Negative charged surface: 356.365  Volume: 473.75
  Hydrophobic surface: 614.539  Hydrophilic surface: 244.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.