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ASINEX-ZINC04910860

 MMsINC code: MMs00403658
Type: Neutral
Formula: C25H31N3O2
SMILES:   O(CCn1c2c(nc1C1CC(=O)N(C1)C(C)(C)C)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H31N3O2/c1-17-10-11-20(14-18(17)2)30-13-12-27-22-9-7-6-8-21(22)26-24(27)19-15-23(29)28(16-19)25(3,4)5/h6-11,14,19H,12-13,15-16H2,1-5H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.31153  SlogP: 5.11294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116449  Sterimol/B1: 2.50314  Sterimol/B2: 4.24182  Sterimol/B3: 5.92724
  Sterimol/B4: 10.1382  Sterimol/L: 16.5405 
 
 Surface and Volume Properties
  Accessible surface: 732.49  Positive charged surface: 465.591  Negative charged surface: 266.9  Volume: 419.875
  Hydrophobic surface: 631.815  Hydrophilic surface: 100.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.