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CHEMDIV-ZINC06797531

MMsINC code: MMs01026027

Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H24N4O2/c29-22(26-19-10-3-8-17-7-1-2-9-18(17)19)13-6-16-28-23-20(11-4-14-25-23)27-15-5-12-21(27)24(28)30/h1-2,4-5,7,9,11-12,14-15,19H,3,6,8,10,13,16H2,(H,26,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -3.89553  SlogP: 3.90197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397675  Sterimol/B1: 2.5082  Sterimol/B2: 2.8837  Sterimol/B3: 4.30082
  Sterimol/B4: 8.75378  Sterimol/L: 18.1443 
 
 Surface and Volume Properties
  Accessible surface: 683.984  Positive charged surface: 426.176  Negative charged surface: 257.808  Volume: 387.375
  Hydrophobic surface: 577.704  Hydrophilic surface: 106.28
 
 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.