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CHEMBRIDGE-ZINC03878561

 MMsINC code: MMs00755929
Type: Neutral
Formula: C24H22N4O4
SMILES:   O=C1N(C(=O)CC1N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1c2c(ccc1)cc
cc2
InChI:   InChI=1/C24H22N4O4/c29-23-16-22(24(30)27(23)21-7-3-5-17-4-1-2-6-20(17)21)26-14-12-25(13-15-26)18-8-10-19(11-9-18)28(31)32/h1-11,22H,12-16H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.464 g/mol  logS: -6.33564  SlogP: 3.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597911  Sterimol/B1: 2.52091  Sterimol/B2: 2.87804  Sterimol/B3: 4.65197
  Sterimol/B4: 8.66228  Sterimol/L: 19.5777 
 
 Surface and Volume Properties
  Accessible surface: 673.439  Positive charged surface: 357.152  Negative charged surface: 307.48  Volume: 391.875
  Hydrophobic surface: 519.742  Hydrophilic surface: 153.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.