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ASINEX-ZINC01359140

MMsINC code: MMs00245415

Type: Neutral
Formula: C21H22N2O3
SMILES:   Oc1nc2c(cc1CN(C(=O)c1cc(ccc1)C)CCO)cc(cc2)C
InChI:   InChI=1/C21H22N2O3/c1-14-4-3-5-16(10-14)21(26)23(8-9-24)13-18-12-17-11-15(2)6-7-19(17)22-20(18)25/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=148.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.47607  SlogP: 3.45834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10384  Sterimol/B1: 2.21704  Sterimol/B2: 3.28025  Sterimol/B3: 4.83584
  Sterimol/B4: 8.88642  Sterimol/L: 17.0102 
 
 Surface and Volume Properties
  Accessible surface: 600.754  Positive charged surface: 378.635  Negative charged surface: 216.988  Volume: 342.625
  Hydrophobic surface: 473.089  Hydrophilic surface: 127.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.