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ANALYTICONDISCOVERY-ZINC03838941

 MMsINC code: MMs00026298
Type: Neutral
Formula: C23H24N4O4
SMILES:   O=C1N2C(C(NC(=O)Nc3ccc(cc3)C(=O)C)CC2)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C23H24N4O4/c1-14(28)16-7-9-17(10-8-16)24-23(31)26-18-11-12-27-20(18)21(29)25-19(22(27)30)13-15-5-3-2-4-6-15/h2-10,18-20H,11-13H2,1H3,(H,25,29)(H2,24,26,31)/t18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.30843  SlogP: 1.72127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385224  Sterimol/B1: 3.90761  Sterimol/B2: 3.92639  Sterimol/B3: 4.55157
  Sterimol/B4: 6.76829  Sterimol/L: 21.8927 
 
 Surface and Volume Properties
  Accessible surface: 701.597  Positive charged surface: 422.981  Negative charged surface: 278.616  Volume: 393.5
  Hydrophobic surface: 516.191  Hydrophilic surface: 185.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.