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ASINEX-ZINC00921858

 MMsINC code: MMs00221599
Type: Neutral
Formula: C29H33FN4O2
SMILES:   Fc1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1ccc(cc1)C(C)C)C(=O)c1nccnc1
InChI:   InChI=1/C29H33FN4O2/c1-20(2)22-10-12-23(13-11-22)27(28(35)33-25-6-4-3-5-7-25)34(19-21-8-14-24(30)15-9-21)29(36)26-18-31-16-17-32-26/h8-18,20,25,27H,3-7,19H2,1-2H3,(H,33,35)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.607 g/mol  logS: -6.04051  SlogP: 5.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390373  Sterimol/B1: 3.18886  Sterimol/B2: 3.64836  Sterimol/B3: 7.66846
  Sterimol/B4: 9.36783  Sterimol/L: 14.8021 
 
 Surface and Volume Properties
  Accessible surface: 726.263  Positive charged surface: 511.23  Negative charged surface: 215.032  Volume: 476.625
  Hydrophobic surface: 614.745  Hydrophilic surface: 111.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.