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IFLAB-ZINC05153077

 MMsINC code: MMs02074566
Type: Neutral
Formula: C23H24N4O3
SMILES:   o1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)C(=O)NCc1ccncc1
InChI:   InChI=1/C23H24N4O3/c28-22(25-14-17-7-10-24-11-8-17)23(29)26-15-20(21-6-3-13-30-21)27-12-9-18-4-1-2-5-19(18)16-27/h1-8,10-11,13,20H,9,12,14-16H2,(H,25,28)(H,26,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.199 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: 0.0815143  Sterimol/B1: 2.52214  Sterimol/B2: 3.9506  Sterimol/B3: 4.3734
  Sterimol/B4: 10.63  Sterimol/L: 17.3652 
 
 Surface and Volume Properties
  Accessible surface: 707.674  Positive charged surface: 455.913  Negative charged surface: 251.761  Volume: 388.625
  Hydrophobic surface: 590.926  Hydrophilic surface: 116.748
 
 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


MMs02074567
IFLAB-ZINC05153077