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CHEMDIV-ZINC06797539

 MMsINC code: MMs01026033
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C23H24N4O2/c1-17(18-8-3-2-4-9-18)16-25-21(28)12-7-15-27-22-19(10-5-13-24-22)26-14-6-11-20(26)23(27)29/h2-6,8-11,13-14,17H,7,12,15-16H2,1H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.25791  SlogP: 3.5326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577078  Sterimol/B1: 2.52165  Sterimol/B2: 4.07633  Sterimol/B3: 5.79999
  Sterimol/B4: 6.78507  Sterimol/L: 20.156 
 
 Surface and Volume Properties
  Accessible surface: 697.952  Positive charged surface: 430.206  Negative charged surface: 267.746  Volume: 383.75
  Hydrophobic surface: 565.151  Hydrophilic surface: 132.801
 
 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.