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CHEMDIV-ZINC06797573

 MMsINC code: MMs01026060
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H26N4O2/c1-18(13-14-19-8-3-2-4-9-19)26-22(29)12-7-17-28-23-20(10-5-15-25-23)27-16-6-11-21(27)24(28)30/h2-6,8-11,15-16,18H,7,12-14,17H2,1H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -3.58512  SlogP: 3.75017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460009  Sterimol/B1: 2.28123  Sterimol/B2: 2.32456  Sterimol/B3: 5.55552
  Sterimol/B4: 8.52046  Sterimol/L: 20.9746 
 
 Surface and Volume Properties
  Accessible surface: 728.34  Positive charged surface: 448.145  Negative charged surface: 280.195  Volume: 400.375
  Hydrophobic surface: 602.259  Hydrophilic surface: 126.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.