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CHEMDIV-ZINC05055208

 MMsINC code: MMs00984219
Type: Neutral
Formula: C20H21N3O3
SMILES:   o1cccc1CCC(NC(=O)Cn1ncc2c1-c1c(OC2)cccc1)C
InChI:   InChI=1/C20H21N3O3/c1-14(8-9-16-5-4-10-25-16)22-19(24)12-23-20-15(11-21-23)13-26-18-7-3-2-6-17(18)20/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.56538  SlogP: 3.70577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590965  Sterimol/B1: 1.969  Sterimol/B2: 2.56788  Sterimol/B3: 4.4568
  Sterimol/B4: 9.59769  Sterimol/L: 16.963 
 
 Surface and Volume Properties
  Accessible surface: 619.854  Positive charged surface: 391.206  Negative charged surface: 228.649  Volume: 342
  Hydrophobic surface: 514.532  Hydrophilic surface: 105.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.