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IFLAB-ZINC00704042

 MMsINC code: MMs01980149
Type: Neutral
Formula: C23H23N5O3
SMILES:   O(C)c1cc(NC(=O)C2=CC3=C(N=C4N(C=CC=C4)C3=O)N(CC(C)C)C2=N)ccc
1
InChI:   InChI=1/C23H23N5O3/c1-14(2)13-28-20(24)17(22(29)25-15-7-6-8-16(11-15)31-3)12-18-21(28)26-19-9-4-5-10-27(19)23(18)30/h4-12,14,24H,13H2,1-3H3,(H,25,29)/b24-20-

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Potential Energy
Epot(MMFF94)=102.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -5.56134  SlogP: 3.04477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322172  Sterimol/B1: 2.11154  Sterimol/B2: 2.90859  Sterimol/B3: 4.29778
  Sterimol/B4: 9.96202  Sterimol/L: 19.2457 
 
 Surface and Volume Properties
  Accessible surface: 676.198  Positive charged surface: 426.932  Negative charged surface: 249.266  Volume: 393.875
  Hydrophobic surface: 510.676  Hydrophilic surface: 165.522
 
 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.