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CHEMBLOCK-ZINC04623280

 MMsINC code: MMs00563617
Type: Neutral
Formula: C25H22N4O2
SMILES:   O(CC)c1ccc(N2C(c3c([nH]nc3-c3ccc(cc3)C)C2=O)c2ncccc2)cc1
InChI:   InChI=1/C25H22N4O2/c1-3-31-19-13-11-18(12-14-19)29-24(20-6-4-5-15-26-20)21-22(27-28-23(21)25(29)30)17-9-7-16(2)8-10-17/h4-15,24H,3H2,1-2H3,(H,27,28)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=149.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.86961  SlogP: 5.02412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787891  Sterimol/B1: 2.93251  Sterimol/B2: 3.10685  Sterimol/B3: 5.5475
  Sterimol/B4: 7.84036  Sterimol/L: 18.768 
 
 Surface and Volume Properties
  Accessible surface: 671.114  Positive charged surface: 423.993  Negative charged surface: 247.121  Volume: 394.75
  Hydrophobic surface: 533.255  Hydrophilic surface: 137.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.