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PUBCHEM-ZINC06511201

 MMsINC code: MMs03776310
Type: Neutral
Formula: C28H38FN7O3
SMILES:   Fc1ccc(cc1)C(N(C(=O)Cn1nc(nn1)-c1oc(cc1)C)CCCN(CC)CC)C(=O)NC
1CCCC1
InChI:   InChI=1/C28H38FN7O3/c1-4-34(5-2)17-8-18-35(25(37)19-36-32-27(31-33-36)24-16-11-20(3)39-24)26(21-12-14-22(29)15-13-21)28(38)30-23-9-6-7-10-23/h11-16,23,26H,4-10,17-19H2,1-3H3,(H,30,38)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=135.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.656 g/mol  logS: -5.808  SlogP: 4.10312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131377  Sterimol/B1: 2.34326  Sterimol/B2: 5.10766  Sterimol/B3: 5.77601
  Sterimol/B4: 11.1761  Sterimol/L: 20.7943 
 
 Surface and Volume Properties
  Accessible surface: 905.365  Positive charged surface: 580.774  Negative charged surface: 324.59  Volume: 522.125
  Hydrophobic surface: 743.732  Hydrophilic surface: 161.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03776311
PUBCHEM-ZINC06511201