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CHEMDIV-ZINC02912598

 MMsINC code: MMs00889632
Type: Neutral
Formula: C23H27N3O4
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCc1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C23H27N3O4/c1-28-20-10-9-16(14-21(20)29-2)11-12-24-22(27)17-6-5-13-26(15-17)23-25-18-7-3-4-8-19(18)30-23/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,24,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.9556  SlogP: 3.42027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406539  Sterimol/B1: 3.14645  Sterimol/B2: 4.48932  Sterimol/B3: 5.85575
  Sterimol/B4: 6.59117  Sterimol/L: 21.2045 
 
 Surface and Volume Properties
  Accessible surface: 733.039  Positive charged surface: 544.528  Negative charged surface: 188.51  Volume: 395
  Hydrophobic surface: 633.332  Hydrophilic surface: 99.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.