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PUBCHEM-ZINC06396955

 MMsINC code: MMs03706304
Type: Neutral
Formula: C24H34N2O5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/C(CC)CO)/CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O5/c1-6-14(13-27)25-16-9-23(2,3)10-18(29)21(16)17(28)8-7-15-22-19(30)11-24(4,5)12-20(22)31-26-15/h14,21,27H,6-13H2,1-5H3/b25-16+/t14-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=116.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.545 g/mol  logS: -4.17356  SlogP: 3.54854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09645  Sterimol/B1: 2.08344  Sterimol/B2: 2.60628  Sterimol/B3: 6.45417
  Sterimol/B4: 8.07532  Sterimol/L: 17.9536 
 
 Surface and Volume Properties
  Accessible surface: 714.19  Positive charged surface: 485.704  Negative charged surface: 228.487  Volume: 422.875
  Hydrophobic surface: 490.02  Hydrophilic surface: 224.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03706305
PUBCHEM-ZINC06396955