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ASINEX-ZINC02901590

 MMsINC code: MMs00280700
Type: Neutral
Formula: C25H33N3O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(=O)Cn1c2c(nc1NCCO)cccc2)C(C)(C)C
InChI:   InChI=1/C25H33N3O3/c1-24(2,3)17-13-16(14-18(22(17)31)25(4,5)6)21(30)15-28-20-10-8-7-9-19(20)27-23(28)26-11-12-29/h7-10,13-14,29,31H,11-12,15H2,1-6H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -7.04381  SlogP: 4.8904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287143  Sterimol/B1: 2.33658  Sterimol/B2: 5.29211  Sterimol/B3: 7.47612
  Sterimol/B4: 9.52974  Sterimol/L: 15.3949 
 
 Surface and Volume Properties
  Accessible surface: 739.778  Positive charged surface: 497.025  Negative charged surface: 242.753  Volume: 430.125
  Hydrophobic surface: 515.238  Hydrophilic surface: 224.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.