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CHEMDIV-ZINC02912591

 MMsINC code: MMs00889628
Type: Neutral
Formula: C23H27N3O4
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCc1cc(OC)c(OCC)cc1)cccc2
InChI:   InChI=1/C23H27N3O4/c1-3-29-20-11-10-16(13-21(20)28-2)14-24-22(27)17-7-6-12-26(15-17)23-25-18-8-4-5-9-19(18)30-23/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3,(H,24,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -5.22134  SlogP: 4.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645787  Sterimol/B1: 3.60643  Sterimol/B2: 4.10908  Sterimol/B3: 4.19213
  Sterimol/B4: 9.70381  Sterimol/L: 17.6738 
 
 Surface and Volume Properties
  Accessible surface: 739.095  Positive charged surface: 534.485  Negative charged surface: 204.61  Volume: 398.5
  Hydrophobic surface: 613.67  Hydrophilic surface: 125.425
 
 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.