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CHEMBLOCK-ZINC00094651

 MMsINC code: MMs00497014
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)=40.9874 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: 0.0615069  Sterimol/B1: 2.23957  Sterimol/B2: 2.84547  Sterimol/B3: 4.16167
  Sterimol/B4: 7.89424  Sterimol/L: 16.9488 
 
 Surface and Volume Properties
  Accessible surface: 592.061  Positive charged surface: 379.525  Negative charged surface: 207.54  Volume: 319.625
  Hydrophobic surface: 427.251  Hydrophilic surface: 164.81
 
 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


MMs00497015
CHEMBLOCK-ZINC00094651