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CHEMDIV-ZINC06807149

 MMsINC code: MMs01034632
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C(N1CCC(CC1)C(=O)NC(C)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C24H29N5O2/c1-17(2)25-22(30)19-11-15-28(16-12-19)24(31)21-18(3)26-29(20-9-5-4-6-10-20)23(21)27-13-7-8-14-27/h4-10,13-14,17,19H,11-12,15-16H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -3.50052  SlogP: 3.34822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124657  Sterimol/B1: 2.1638  Sterimol/B2: 2.94806  Sterimol/B3: 7.29114
  Sterimol/B4: 7.39722  Sterimol/L: 18.5053 
 
 Surface and Volume Properties
  Accessible surface: 700.604  Positive charged surface: 435.014  Negative charged surface: 265.59  Volume: 418.375
  Hydrophobic surface: 569.516  Hydrophilic surface: 131.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.