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IBS-ZINC06759676

MMsINC code: MMs01969995

Type: Neutral
Formula: C17H22N2O3
SMILES:   OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)CCCC
InChI:   InChI=1/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -3.31956  SlogP: 2.86007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05568  Sterimol/B1: 2.03854  Sterimol/B2: 2.85551  Sterimol/B3: 4.30226
  Sterimol/B4: 8.57496  Sterimol/L: 16.7673 
 
 Surface and Volume Properties
  Accessible surface: 591.181  Positive charged surface: 383.308  Negative charged surface: 203.101  Volume: 302.5
  Hydrophobic surface: 399.256  Hydrophilic surface: 191.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01969996
IBS-ZINC06759676