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PUBCHEM-ZINC05882595

 MMsINC code: MMs03427104
Type: Neutral
Formula: C23H29NO3
SMILES:   OC=1C(=O)C(C(CCC=C(C)C)C)C(=O)\C(=N/C(C)c2ccccc2)\C=1C
InChI:   InChI=1/C23H29NO3/c1-14(2)10-9-11-15(3)19-22(26)20(16(4)21(25)23(19)27)24-17(5)18-12-7-6-8-13-18/h6-8,10,12-13,15,17,19,25H,9,11H2,1-5H3/b24-20-/t15-,17+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=94.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -6.08815  SlogP: 5.2666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185277  Sterimol/B1: 2.24544  Sterimol/B2: 2.61915  Sterimol/B3: 6.6129
  Sterimol/B4: 8.9603  Sterimol/L: 15.569 
 
 Surface and Volume Properties
  Accessible surface: 657.117  Positive charged surface: 412.207  Negative charged surface: 244.91  Volume: 381.5
  Hydrophobic surface: 515.448  Hydrophilic surface: 141.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03427105
PUBCHEM-ZINC05882595


MMs03427106
PUBCHEM-ZINC05882595