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CHEMDIV-ZINC04881819

 MMsINC code: MMs00960471
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(Nc1cc2c(nc(N3CC(CC(C3)C)C)cc2C)cc1)CCC(=O)NC(C)C
InChI:   InChI=1/C24H34N4O2/c1-15(2)25-23(29)8-9-24(30)26-19-6-7-21-20(12-19)18(5)11-22(27-21)28-13-16(3)10-17(4)14-28/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3,(H,25,29)(H,26,30)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -4.63662  SlogP: 4.26882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221985  Sterimol/B1: 2.18653  Sterimol/B2: 3.12184  Sterimol/B3: 5.19984
  Sterimol/B4: 7.34559  Sterimol/L: 22.9507 
 
 Surface and Volume Properties
  Accessible surface: 760.366  Positive charged surface: 550.438  Negative charged surface: 205.257  Volume: 421.75
  Hydrophobic surface: 576.156  Hydrophilic surface: 184.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.