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CHEMBLOCK-ZINC00094646

 MMsINC code: MMs00497010
Type: Neutral
Formula: C19H22N2O3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C19H22N2O3/c1-12-13(14-6-4-5-9-17(14)21-12)10-11-20-18(22)15-7-2-3-8-16(15)19(23)24/h2-6,9,15-16,21H,7-8,10-11H2,1H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.12307  SlogP: 2.80199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936101  Sterimol/B1: 2.12923  Sterimol/B2: 3.34719  Sterimol/B3: 4.77845
  Sterimol/B4: 8.46326  Sterimol/L: 14.9463 
 
 Surface and Volume Properties
  Accessible surface: 583.161  Positive charged surface: 384.51  Negative charged surface: 194.759  Volume: 320.375
  Hydrophobic surface: 431.581  Hydrophilic surface: 151.58
 
 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


MMs00497011
CHEMBLOCK-ZINC00094646