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CHEMDIV-ZINC04111048

 MMsINC code: MMs00927066
Type: Neutral
Formula: C24H27N3O6
SMILES:   O1CCCC1CNC(=O)CN1c2c(cc(OC)c(OC)c2)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C24H27N3O6/c1-31-20-11-18-19(12-21(20)32-2)26(15-22(28)25-13-17-9-6-10-33-17)24(30)27(23(18)29)14-16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13-15H2,1-2H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.495 g/mol  logS: -4.46217  SlogP: 2.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972999  Sterimol/B1: 2.5183  Sterimol/B2: 2.57399  Sterimol/B3: 5.55802
  Sterimol/B4: 11.6423  Sterimol/L: 16.3244 
 
 Surface and Volume Properties
  Accessible surface: 747.812  Positive charged surface: 558.107  Negative charged surface: 189.706  Volume: 422.5
  Hydrophobic surface: 626.915  Hydrophilic surface: 120.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.