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NANOSIN-ZINC01951755

MMsINC code: MMs02200510

Type: Neutral
Formula: C21H23ClN2O3
SMILES:   Clc1ccccc1-c1c2c(nc(C)c1C(OCC)=O)CC(C=C2NO)(C)C
InChI:   InChI=1/C21H23ClN2O3/c1-5-27-20(25)17-12(2)23-15-10-21(3,4)11-16(24-26)19(15)18(17)13-8-6-7-9-14(13)22/h6-9,11,24,26H,5,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.879 g/mol  logS: -5.59857  SlogP: 4.78909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148697  Sterimol/B1: 2.74015  Sterimol/B2: 4.56077  Sterimol/B3: 5.57281
  Sterimol/B4: 7.53971  Sterimol/L: 15.1668 
 
 Surface and Volume Properties
  Accessible surface: 600.189  Positive charged surface: 382.498  Negative charged surface: 217.441  Volume: 364.125
  Hydrophobic surface: 461.205  Hydrophilic surface: 138.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.