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IBS-ZINC02101211

MMsINC code: MMs01785086

Type: Neutral
Formula: C18H20N2O3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H20N2O3/c21-17(14-6-1-2-7-15(14)18(22)23)19-10-9-12-11-20-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,20H,6-7,9-10H2,(H,19,21)(H,22,23)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -1.80968  SlogP: 2.49357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097386  Sterimol/B1: 2.56821  Sterimol/B2: 3.94707  Sterimol/B3: 4.21937
  Sterimol/B4: 6.87341  Sterimol/L: 15.0403 
 
 Surface and Volume Properties
  Accessible surface: 555.459  Positive charged surface: 366.073  Negative charged surface: 185.348  Volume: 301.25
  Hydrophobic surface: 384.461  Hydrophilic surface: 170.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01785087
IBS-ZINC02101211