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CHEMBLOCK-ZINC00094655

 MMsINC code: MMs00497016
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8167 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: 0.0795226  Sterimol/B1: 2.14245  Sterimol/B2: 3.84647  Sterimol/B3: 3.85148
  Sterimol/B4: 7.90282  Sterimol/L: 15.187 
 
 Surface and Volume Properties
  Accessible surface: 583.734  Positive charged surface: 384.841  Negative charged surface: 194.382  Volume: 317.625
  Hydrophobic surface: 429.515  Hydrophilic surface: 154.219
 
 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


MMs00497017
CHEMBLOCK-ZINC00094655