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SIAL-ZINC00624828

 MMsINC code: MMs03913189
Type: Neutral
Formula: C28H31FN2O
SMILES:   Fc1ccc(-n2ncc3CC4(C5C(C6CCC(O)(C#C)C6(CC5)C)CCC4=Cc23)C)cc1
InChI:   InChI=1/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23+,24+,26+,27-,28+/m0/s1

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Potential Energy
Epot(MMFF94)=186.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.567 g/mol  logS: -7.37242  SlogP: 5.55778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082075  Sterimol/B1: 2.46897  Sterimol/B2: 4.41933  Sterimol/B3: 5.63858
  Sterimol/B4: 6.16759  Sterimol/L: 19.3697 
 
 Surface and Volume Properties
  Accessible surface: 661.112  Positive charged surface: 404.925  Negative charged surface: 256.187  Volume: 422.125
  Hydrophobic surface: 596.031  Hydrophilic surface: 65.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.