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ANALYTICONDISCOVERY-ZINC08296568

 MMsINC code: MMs00039457
Type: Neutral
Formula: C18H21N3O3
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1C(NC(=O)C1CCCC1)CC2
InChI:   InChI=1/C18H21N3O3/c22-16(11-5-1-2-6-11)20-14-9-10-21-15(14)17(23)19-13-8-4-3-7-12(13)18(21)24/h3-4,7-8,11,14-15H,1-2,5-6,9-10H2,(H,19,23)(H,20,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.63843  SlogP: 1.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989143  Sterimol/B1: 2.42753  Sterimol/B2: 3.33118  Sterimol/B3: 5.74076
  Sterimol/B4: 6.18004  Sterimol/L: 16.0938 
 
 Surface and Volume Properties
  Accessible surface: 567.595  Positive charged surface: 382.253  Negative charged surface: 185.343  Volume: 307.375
  Hydrophobic surface: 443.804  Hydrophilic surface: 123.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.