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PUBCHEM-ZINC05818693

 MMsINC code: MMs03397851
Type: Neutral
Formula: C17H21N3O3
SMILES:   O1c2cc(ccc2OC1)C(O)CN1CCc2n(C)c(nc2C1)C
InChI:   InChI=1/C17H21N3O3/c1-11-18-13-8-20(6-5-14(13)19(11)2)9-15(21)12-3-4-16-17(7-12)23-10-22-16/h3-4,7,15,21H,5-6,8-10H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -1.75702  SlogP: 2.26999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448156  Sterimol/B1: 2.2834  Sterimol/B2: 3.41387  Sterimol/B3: 3.99226
  Sterimol/B4: 6.18316  Sterimol/L: 17.5092 
 
 Surface and Volume Properties
  Accessible surface: 568.418  Positive charged surface: 425.74  Negative charged surface: 142.678  Volume: 303.625
  Hydrophobic surface: 444.291  Hydrophilic surface: 124.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03397852
PUBCHEM-ZINC05818693