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ASINEX-ZINC04230867

 MMsINC code: MMs00320343
Type: Tautomer
Formula: C24H30FN5
SMILES:   Fc1ccc(cc1)CN(C(C(C)C)c1nnnn1C1CCCC1)Cc1ccccc1
InChI:   InChI=1/C24H30FN5/c1-18(2)23(24-26-27-28-30(24)22-10-6-7-11-22)29(16-19-8-4-3-5-9-19)17-20-12-14-21(25)15-13-20/h3-5,8-9,12-15,18,22-23H,6-7,10-11,16-17H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.537 g/mol  logS: -4.45019  SlogP: 6.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230405  Sterimol/B1: 2.68611  Sterimol/B2: 3.1122  Sterimol/B3: 7.12649
  Sterimol/B4: 8.88589  Sterimol/L: 16.4532 
 
 Surface and Volume Properties
  Accessible surface: 640.011  Positive charged surface: 370.684  Negative charged surface: 235.354  Volume: 409
  Hydrophobic surface: 585.368  Hydrophilic surface: 54.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs00320342
ASINEX-ZINC04230867