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ASINEX-ZINC00807838

 MMsINC code: MMs00173646
Type: Neutral
Formula: C18H19N3O2
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)CCC)cc2
InChI:   InChI=1/C18H19N3O2/c1-3-4-17(22)19-13-7-10-15-16(11-13)21-18(20-15)12-5-8-14(23-2)9-6-12/h5-11H,3-4H2,1-2H3,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -5.46706  SlogP: 3.9771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00883447  Sterimol/B1: 2.80452  Sterimol/B2: 2.84646  Sterimol/B3: 2.90479
  Sterimol/B4: 7.17657  Sterimol/L: 20.4393 
 
 Surface and Volume Properties
  Accessible surface: 589.716  Positive charged surface: 402.812  Negative charged surface: 186.904  Volume: 303.625
  Hydrophobic surface: 480.098  Hydrophilic surface: 109.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.