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PUBCHEM-ZINC06600126

 MMsINC code: MMs03815365
Type: Neutral
Formula: C27H35FN6O4
SMILES:   Fc1ccc(cc1)C(N(C(=O)Cn1nc(nn1)-c1oc(cc1)C)CCCOCC)C(=O)NC1CCC
CC1
InChI:   InChI=1/C27H35FN6O4/c1-3-37-17-7-16-33(24(35)18-34-31-26(30-32-34)23-15-10-19(2)38-23)25(20-11-13-21(28)14-12-20)27(36)29-22-8-5-4-6-9-22/h10-15,22,25H,3-9,16-18H2,1-2H3,(H,29,36)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=125.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.613 g/mol  logS: -6.24076  SlogP: 4.18792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730728  Sterimol/B1: 2.19731  Sterimol/B2: 4.40233  Sterimol/B3: 4.87484
  Sterimol/B4: 13.4962  Sterimol/L: 21.8721 
 
 Surface and Volume Properties
  Accessible surface: 895.369  Positive charged surface: 582.911  Negative charged surface: 312.458  Volume: 501
  Hydrophobic surface: 751.382  Hydrophilic surface: 143.987
 
 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: no related molecules available.