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IFLAB-ZINC05153074

 MMsINC code: MMs02074560
Type: Neutral
Formula: C23H24N4O3
SMILES:   o1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H24N4O3/c28-22(25-14-17-5-3-10-24-13-17)23(29)26-15-20(21-8-4-12-30-21)27-11-9-18-6-1-2-7-19(18)16-27/h1-8,10,12-13,20H,9,11,14-16H2,(H,25,28)(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -3.81457  SlogP: 2.83487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615219  Sterimol/B1: 2.47016  Sterimol/B2: 3.8043  Sterimol/B3: 3.85123
  Sterimol/B4: 10.6874  Sterimol/L: 18.9586 
 
 Surface and Volume Properties
  Accessible surface: 701.898  Positive charged surface: 453.357  Negative charged surface: 248.541  Volume: 390.375
  Hydrophobic surface: 586.469  Hydrophilic surface: 115.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02074561
IFLAB-ZINC05153074