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ASINEX-ZINC04910384

 MMsINC code: MMs00403498
Type: Neutral
Formula: C27H33N3O2
SMILES:   O(CCCn1c2c(nc1C1CC(=O)N(C1)CC=C)cccc2)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C27H33N3O2/c1-5-13-29-18-21(17-26(29)31)27-28-23-9-6-7-10-24(23)30(27)14-8-15-32-25-16-20(4)11-12-22(25)19(2)3/h5-7,9-12,16,19,21H,1,8,13-15,17-18H2,2-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -5.74489  SlogP: 5.70552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143142  Sterimol/B1: 2.12605  Sterimol/B2: 4.03274  Sterimol/B3: 8.94722
  Sterimol/B4: 9.52615  Sterimol/L: 19.1609 
 
 Surface and Volume Properties
  Accessible surface: 800.658  Positive charged surface: 522.293  Negative charged surface: 278.365  Volume: 448.75
  Hydrophobic surface: 648.73  Hydrophilic surface: 151.928
 
 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.