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NCID-ZINC01607090

 MMsINC code: MMs02258912
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C(=O)C=1C=Cc2nc(cn2C=1)-c1ccccc1)CCN(C(C)C)C(C)C
InChI:   InChI=1/C22H27N3O2/c1-16(2)25(17(3)4)12-13-27-22(26)19-10-11-21-23-20(15-24(21)14-19)18-8-6-5-7-9-18/h5-11,14-17H,12-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.63539  SlogP: 4.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356861  Sterimol/B1: 2.30202  Sterimol/B2: 4.17057  Sterimol/B3: 4.23216
  Sterimol/B4: 5.09624  Sterimol/L: 21.1605 
 
 Surface and Volume Properties
  Accessible surface: 643.336  Positive charged surface: 395.503  Negative charged surface: 247.833  Volume: 373.125
  Hydrophobic surface: 522.09  Hydrophilic surface: 121.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02258913
NCID-ZINC01607090