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IFLAB-ZINC04939937

 MMsINC code: MMs02067495
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C23H24N4O3/c1-29-20-10-8-17(15-21(20)30-2)23(28)24-18-7-5-6-16(14-18)19-9-11-22(26-25-19)27-12-3-4-13-27/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.37654  SlogP: 4.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251197  Sterimol/B1: 2.6362  Sterimol/B2: 4.60316  Sterimol/B3: 5.49421
  Sterimol/B4: 7.91184  Sterimol/L: 20.4975 
 
 Surface and Volume Properties
  Accessible surface: 706.122  Positive charged surface: 493.209  Negative charged surface: 208.063  Volume: 391.375
  Hydrophobic surface: 592.362  Hydrophilic surface: 113.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.