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NCID-ZINC05105456

 MMsINC code: MMs02441763
Type: Tautomer
Formula: C26H31N3O5
SMILES:   O1\C(\NC(CC1C)(C)C)=C(\C(=O)N1Cc2c(nc3c(c2)cccc3)C1)/C1C(=O)
COC1OCC
InChI:   InChI=1/C26H31N3O5/c1-5-32-25-21(20(30)14-33-25)22(23-28-26(3,4)11-15(2)34-23)24(31)29-12-17-10-16-8-6-7-9-18(16)27-19(17)13-29/h6-10,15,21,25,28H,5,11-14H2,1-4H3/b23-22-/t15-,21+,25-/m0/s1

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Potential Energy
Epot(MMFF94)=94.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.55 g/mol  logS: -4.77573  SlogP: 3.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298538  Sterimol/B1: 2.05931  Sterimol/B2: 3.3534  Sterimol/B3: 8.63107
  Sterimol/B4: 9.29459  Sterimol/L: 16.6773 
 
 Surface and Volume Properties
  Accessible surface: 716.409  Positive charged surface: 465.604  Negative charged surface: 245.955  Volume: 444.625
  Hydrophobic surface: 532.9  Hydrophilic surface: 183.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02441762
NCID-ZINC05105456