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IBS-ZINC00989068

 MMsINC code: MMs01759877
Type: Neutral
Formula: C23H22N4O2
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1ccccc1OCC)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O2/c1-4-28-19-8-6-5-7-17(19)21-18(13-24)22(25)29-23-20(21)15(3)26-27(23)16-11-9-14(2)10-12-16/h5-12,21H,4,25H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=101.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.91752  SlogP: 4.10602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116938  Sterimol/B1: 3.04501  Sterimol/B2: 3.55236  Sterimol/B3: 6.6419
  Sterimol/B4: 6.90774  Sterimol/L: 17.978 
 
 Surface and Volume Properties
  Accessible surface: 662.479  Positive charged surface: 385.834  Negative charged surface: 276.645  Volume: 378.375
  Hydrophobic surface: 512.864  Hydrophilic surface: 149.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.