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ANALYTICONDISCOVERY-ZINC03839600

 MMsINC code: MMs00026677
Type: Neutral
Formula: C20H23N3O3
SMILES:   O(CC1CC1)C1C2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H23N3O3/c24-19-18-17(26-11-12-5-6-12)7-8-23(18)20(25)16(22-19)9-13-10-21-15-4-2-1-3-14(13)15/h1-4,10,12,16-18,21H,5-9,11H2,(H,22,24)/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.21976  SlogP: 1.60487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481995  Sterimol/B1: 2.32124  Sterimol/B2: 4.28791  Sterimol/B3: 5.21187
  Sterimol/B4: 5.52129  Sterimol/L: 18.0286 
 
 Surface and Volume Properties
  Accessible surface: 612.207  Positive charged surface: 411.922  Negative charged surface: 196.104  Volume: 342.125
  Hydrophobic surface: 448.108  Hydrophilic surface: 164.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.