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NCID-ZINC05437464

 MMsINC code: MMs02462044
Type: Neutral
Formula: C23H33N3O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(CC)C)C(OC)=
O
InChI:   InChI=1/C23H33N3O5/c1-7-14(2)19(21(28)30-6)26-20(27)18(25-22(29)31-23(3,4)5)12-15-13-24-17-11-9-8-10-16(15)17/h8-11,13-14,18-19,24H,7,12H2,1-6H3,(H,25,29)(H,26,27)/t14-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.533 g/mol  logS: -4.76754  SlogP: 3.30757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108807  Sterimol/B1: 2.3859  Sterimol/B2: 6.56852  Sterimol/B3: 7.15683
  Sterimol/B4: 7.91522  Sterimol/L: 15.4693 
 
 Surface and Volume Properties
  Accessible surface: 734.194  Positive charged surface: 495.853  Negative charged surface: 233.901  Volume: 427.875
  Hydrophobic surface: 526.052  Hydrophilic surface: 208.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.