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IBS-ZINC05425468

 MMsINC code: MMs01946195
Type: Neutral
Formula: C19H18N4O4
SMILES:   O1c2c(OC1)cc-1c(CCn3cc(cc-13)C=1C(=O)N(C)C(=O)N(C)C=1N)c2
InChI:   InChI=1/C19H18N4O4/c1-21-17(20)16(18(24)22(2)19(21)25)11-5-13-12-7-15-14(26-9-27-15)6-10(12)3-4-23(13)8-11/h5-8H,3-4,9,20H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -2.89606  SlogP: 1.85737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105669  Sterimol/B1: 2.35848  Sterimol/B2: 2.37163  Sterimol/B3: 6.11731
  Sterimol/B4: 6.95695  Sterimol/L: 16.6362 
 
 Surface and Volume Properties
  Accessible surface: 591.895  Positive charged surface: 439.535  Negative charged surface: 152.36  Volume: 326
  Hydrophobic surface: 405.251  Hydrophilic surface: 186.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.