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ASINEX-ZINC00900527

 MMsINC code: MMs00212466
Type: Neutral
Formula: C25H29F2N5O
SMILES:   FC(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H29F2N5O/c1-4-31(5-2)19-12-10-18(11-13-19)29-25(33)20-15-28-32-22(23(26)27)14-21(30-24(20)32)17-8-6-16(3)7-9-17/h6-13,15,21-23,30H,4-5,14H2,1-3H3,(H,29,33)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.537 g/mol  logS: -5.49501  SlogP: 6.26402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372945  Sterimol/B1: 3.48073  Sterimol/B2: 3.68579  Sterimol/B3: 3.81356
  Sterimol/B4: 9.35557  Sterimol/L: 18.9757 
 
 Surface and Volume Properties
  Accessible surface: 753.774  Positive charged surface: 474.857  Negative charged surface: 278.917  Volume: 434.75
  Hydrophobic surface: 574.891  Hydrophilic surface: 178.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.