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COMGENEX-ZINC05074706

MMsINC code: MMs01173383

Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NCC(C)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccc(cc1C)C
InChI:   InChI=1/C24H29N3O/c1-15(2)14-25-24(28)23-13-21(20-9-8-17(4)18(5)12-20)26-27(23)22-10-7-16(3)11-19(22)6/h7-13,15H,14H2,1-6H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -6.546  SlogP: 5.15878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503132  Sterimol/B1: 2.40703  Sterimol/B2: 3.28513  Sterimol/B3: 4.7191
  Sterimol/B4: 8.68592  Sterimol/L: 18.3245 
 
 Surface and Volume Properties
  Accessible surface: 670.937  Positive charged surface: 416.648  Negative charged surface: 254.289  Volume: 395.375
  Hydrophobic surface: 587.853  Hydrophilic surface: 83.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.