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IBS-ZINC00629201

 MMsINC code: MMs01755780
Type: Neutral
Formula: C23H22N4O4
SMILES:   OC=1c2c(N(CCC)C(=O)C=1C(=O)NN1C(=Nc3c(cccc3)C1=O)CC)cccc2
InChI:   InChI=1/C23H22N4O4/c1-3-13-26-17-12-8-6-10-15(17)20(28)19(23(26)31)21(29)25-27-18(4-2)24-16-11-7-5-9-14(16)22(27)30/h5-12,28H,3-4,13H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -5.31039  SlogP: 3.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109703  Sterimol/B1: 2.28376  Sterimol/B2: 2.60987  Sterimol/B3: 6.8228
  Sterimol/B4: 8.82329  Sterimol/L: 18.546 
 
 Surface and Volume Properties
  Accessible surface: 677.828  Positive charged surface: 421.785  Negative charged surface: 256.043  Volume: 387.125
  Hydrophobic surface: 521.427  Hydrophilic surface: 156.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.