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CHEMDIV-ZINC04881599

 MMsINC code: MMs00960422
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)CCC(=O)NCCCC
InChI:   InChI=1/C23H32N4O2/c1-3-4-12-24-22(28)10-11-23(29)25-18-8-9-20-19(16-18)17(2)15-21(26-20)27-13-6-5-7-14-27/h8-9,15-16H,3-7,10-14H2,1-2H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.62286  SlogP: 4.16852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158423  Sterimol/B1: 2.54602  Sterimol/B2: 2.96335  Sterimol/B3: 4.10709
  Sterimol/B4: 7.22518  Sterimol/L: 25.039 
 
 Surface and Volume Properties
  Accessible surface: 752.434  Positive charged surface: 562.699  Negative charged surface: 184.338  Volume: 406.125
  Hydrophobic surface: 610.639  Hydrophilic surface: 141.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.