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IBS-ZINC05307517

 MMsINC code: MMs01937911
Type: Neutral
Formula: C15H21N3O2
SMILES:   O(C)c1cc2c([nH]c(C(=O)NCCN(C)C)c2C)cc1
InChI:   InChI=1/C15H21N3O2/c1-10-12-9-11(20-4)5-6-13(12)17-14(10)15(19)16-7-8-18(2)3/h5-6,9,17H,7-8H2,1-4H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -2.08257  SlogP: 1.77632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181505  Sterimol/B1: 1.969  Sterimol/B2: 2.70885  Sterimol/B3: 3.48786
  Sterimol/B4: 7.18304  Sterimol/L: 18.7775 
 
 Surface and Volume Properties
  Accessible surface: 545.936  Positive charged surface: 423.283  Negative charged surface: 117.252  Volume: 279.375
  Hydrophobic surface: 472.66  Hydrophilic surface: 73.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01937912
IBS-ZINC05307517