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CHEMDIV-ZINC04759702

 MMsINC code: MMs00947871
Type: Neutral
Formula: C30H30FN3O5
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)C1CCC(=O)N(C1c1ccc(OC)cc1)c1cc2OCOc2
cc1
InChI:   InChI=1/C30H30FN3O5/c1-37-22-9-6-20(7-10-22)29-23(11-13-28(35)34(29)21-8-12-26-27(18-21)39-19-38-26)30(36)33-16-14-32(15-17-33)25-5-3-2-4-24(25)31/h2-10,12,18,23,29H,11,13-17,19H2,1H3/t23-,29+/m0/s1

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Potential Energy
Epot(MMFF94)=221.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.584 g/mol  logS: -5.47552  SlogP: 4.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778369  Sterimol/B1: 2.50926  Sterimol/B2: 2.88717  Sterimol/B3: 5.22932
  Sterimol/B4: 10.3985  Sterimol/L: 21.4477 
 
 Surface and Volume Properties
  Accessible surface: 796.411  Positive charged surface: 550.174  Negative charged surface: 246.238  Volume: 487.375
  Hydrophobic surface: 677.438  Hydrophilic surface: 118.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.