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NCID-ZINC01562988

 MMsINC code: MMs02224823
Type: Neutral
Formula: C23H29Cl2N3O4
SMILES:   Clc1cc(ccc1Cl)-c1n2c(CCC2)c(COC(=O)NC(C)C)c1COC(=O)NC(C)C
InChI:   InChI=1/C23H29Cl2N3O4/c1-13(2)26-22(29)31-11-16-17(12-32-23(30)27-14(3)4)21(28-9-5-6-20(16)28)15-7-8-18(24)19(25)10-15/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3,(H,26,29)(H,27,30)

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Potential Energy
Epot(MMFF94)=29.4576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.408 g/mol  logS: -5.87917  SlogP: 6.47647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100701  Sterimol/B1: 3.55401  Sterimol/B2: 4.94619  Sterimol/B3: 4.98714
  Sterimol/B4: 10.1927  Sterimol/L: 17.9199 
 
 Surface and Volume Properties
  Accessible surface: 810.599  Positive charged surface: 493.66  Negative charged surface: 316.939  Volume: 444.5
  Hydrophobic surface: 606.769  Hydrophilic surface: 203.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.