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CHEMDIV-ZINC06805353

 MMsINC code: MMs01032576
Type: Neutral
Formula: C19H23N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NC2CCCCC2C)-c2c1cccc2
InChI:   InChI=1/C19H23N3O2/c1-13-6-2-4-8-16(13)21-18(23)11-22-19-14(10-20-22)12-24-17-9-5-3-7-15(17)19/h3,5,7,9-10,13,16H,2,4,6,8,11-12H2,1H3,(H,21,23)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -4.12837  SlogP: 3.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668411  Sterimol/B1: 3.15075  Sterimol/B2: 3.36685  Sterimol/B3: 3.85838
  Sterimol/B4: 7.8297  Sterimol/L: 14.3344 
 
 Surface and Volume Properties
  Accessible surface: 553.522  Positive charged surface: 392.493  Negative charged surface: 161.029  Volume: 319.25
  Hydrophobic surface: 462.172  Hydrophilic surface: 91.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.