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ASINEX-ZINC00885970

 MMsINC code: MMs00207964
Type: Neutral
Formula: C27H33FN6O3
SMILES:   Fc1ccc(cc1)C(N(C(=O)Cn1nc(nn1)-c1oc(cc1)C)C1CCCCC1)C(=O)NC1C
CCC1
InChI:   InChI=1/C27H33FN6O3/c1-18-11-16-23(37-18)26-30-32-33(31-26)17-24(35)34(22-9-3-2-4-10-22)25(19-12-14-20(28)15-13-19)27(36)29-21-7-5-6-8-21/h11-16,21-22,25H,2-10,17H2,1H3,(H,29,36)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=173.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.598 g/mol  logS: -6.52506  SlogP: 4.70392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180897  Sterimol/B1: 4.98622  Sterimol/B2: 5.32231  Sterimol/B3: 6.90765
  Sterimol/B4: 7.14508  Sterimol/L: 19.7642 
 
 Surface and Volume Properties
  Accessible surface: 796.915  Positive charged surface: 492.037  Negative charged surface: 304.878  Volume: 473.125
  Hydrophobic surface: 682.912  Hydrophilic surface: 114.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.