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PUBCHEM-ZINC06920543

MMsINC code: MMs03902995

Type: Neutral
Formula: C23H20N4O3
SMILES:   O1C2(OCC1C)N=C(N)C1(C#N)C2(C#N)C1c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C23H20N4O3/c1-15-11-29-23(30-15)22(14-25)19(21(22,13-24)20(26)27-23)17-7-9-18(10-8-17)28-12-16-5-3-2-4-6-16/h2-10,15,19H,11-12H2,1H3,(H2,26,27)/t15-,19+,21+,22+,23-/m0/s1

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Potential Energy
Epot(MMFF94)=74.2087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -4.67383  SlogP: 3.10907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959768  Sterimol/B1: 2.44551  Sterimol/B2: 4.41982  Sterimol/B3: 4.58171
  Sterimol/B4: 9.63348  Sterimol/L: 17.7836 
 
 Surface and Volume Properties
  Accessible surface: 673.418  Positive charged surface: 393.721  Negative charged surface: 279.697  Volume: 379.375
  Hydrophobic surface: 445.84  Hydrophilic surface: 227.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.