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NCID-ZINC05553358

 MMsINC code: MMs02474848
Type: Neutral
Formula: C21H26N2O4
SMILES:   O=C1Nc2c(cccc2)C12C1N(CC2)C(=O)CCC1(CCC(OC)=O)CC
InChI:   InChI=1/C21H26N2O4/c1-3-20(11-9-17(25)27-2)10-8-16(24)23-13-12-21(18(20)23)14-6-4-5-7-15(14)22-19(21)26/h4-7,18H,3,8-13H2,1-2H3,(H,22,26)/t18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=482.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.45486  SlogP: 2.6208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.354636  Sterimol/B1: 2.37161  Sterimol/B2: 4.52878  Sterimol/B3: 5.55634
  Sterimol/B4: 8.22526  Sterimol/L: 13.702 
 
 Surface and Volume Properties
  Accessible surface: 517.781  Positive charged surface: 350.786  Negative charged surface: 166.994  Volume: 334
  Hydrophobic surface: 395.637  Hydrophilic surface: 122.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.