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CHEMDIV-ZINC06921461

 MMsINC code: MMs01063578
Type: Neutral
Formula: C22H26N4O2
SMILES:   O1CCCC1CNC(=O)c1c2n(nc1)C(C)=C(Cc1ccc(cc1)C)C(=N2)C
InChI:   InChI=1/C22H26N4O2/c1-14-6-8-17(9-7-14)11-19-15(2)25-21-20(13-24-26(21)16(19)3)22(27)23-12-18-5-4-10-28-18/h6-9,13,18H,4-5,10-12H2,1-3H3,(H,23,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=109.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.37079  SlogP: 3.67999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678478  Sterimol/B1: 2.50258  Sterimol/B2: 2.54935  Sterimol/B3: 6.82619
  Sterimol/B4: 7.31069  Sterimol/L: 20.4316 
 
 Surface and Volume Properties
  Accessible surface: 676.88  Positive charged surface: 460.359  Negative charged surface: 216.521  Volume: 376.25
  Hydrophobic surface: 597.2  Hydrophilic surface: 79.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.