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CHEMDIV-ZINC06921456

 MMsINC code: MMs01063576
Type: Neutral
Formula: C22H26N4O2
SMILES:   O1CCCC1CNC(=O)c1c2n(nc1)C(C)=C(Cc1cc(ccc1)C)C(=N2)C
InChI:   InChI=1/C22H26N4O2/c1-14-6-4-7-17(10-14)11-19-15(2)25-21-20(13-24-26(21)16(19)3)22(27)23-12-18-8-5-9-28-18/h4,6-7,10,13,18H,5,8-9,11-12H2,1-3H3,(H,23,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=109.216 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: 0.0664208  Sterimol/B1: 2.55406  Sterimol/B2: 2.69048  Sterimol/B3: 6.26186
  Sterimol/B4: 6.79993  Sterimol/L: 19.5525 
 
 Surface and Volume Properties
  Accessible surface: 673.291  Positive charged surface: 459.306  Negative charged surface: 213.985  Volume: 375.75
  Hydrophobic surface: 592.836  Hydrophilic surface: 80.455
 
 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.