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CHEMBRIDGE-ZINC01234673

 MMsINC code: MMs00693370
Type: Neutral
Formula: C23H26N4O3
SMILES:   O(CC(=O)N\N=C\c1c(nn(c1O)-c1ccccc1)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H26N4O3/c1-16-20(22(29)27(26-16)18-8-6-5-7-9-18)14-24-25-21(28)15-30-19-12-10-17(11-13-19)23(2,3)4/h5-14,29H,15H2,1-4H3,(H,25,28)/b24-14+

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Potential Energy
Epot(MMFF94)=159.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -6.05116  SlogP: 3.71292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133964  Sterimol/B1: 1.969  Sterimol/B2: 3.39418  Sterimol/B3: 3.8505
  Sterimol/B4: 9.21475  Sterimol/L: 22.981 
 
 Surface and Volume Properties
  Accessible surface: 736.877  Positive charged surface: 455.08  Negative charged surface: 281.797  Volume: 401.375
  Hydrophobic surface: 560.984  Hydrophilic surface: 175.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.