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PUBCHEM-ZINC03046275

 MMsINC code: MMs02985584
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1ccccc1CNC(=O)CC(n1ccnc1)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C23H24N4O3/c1-30-21-9-5-3-7-18(21)15-25-22(28)14-20(26-13-11-24-16-26)23(29)27-12-10-17-6-2-4-8-19(17)27/h2-9,11,13,16,20H,10,12,14-15H2,1H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -3.83019  SlogP: 3.09047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873778  Sterimol/B1: 2.06068  Sterimol/B2: 2.7349  Sterimol/B3: 5.93752
  Sterimol/B4: 9.6595  Sterimol/L: 19.3427 
 
 Surface and Volume Properties
  Accessible surface: 698.955  Positive charged surface: 490.106  Negative charged surface: 208.848  Volume: 392.375
  Hydrophobic surface: 616.534  Hydrophilic surface: 82.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.