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ENAMINE-ZINC00703734

 MMsINC code: MMs01235119
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(CC)C(=O)N1CCN(CC1)C(c1c2c([nH]c1C)cccc2)c1ccncc1
InChI:   InChI=1/C22H26N4O2/c1-3-28-22(27)26-14-12-25(13-15-26)21(17-8-10-23-11-9-17)20-16(2)24-19-7-5-4-6-18(19)20/h4-11,21,24H,3,12-15H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -2.98883  SlogP: 3.83032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222541  Sterimol/B1: 4.79871  Sterimol/B2: 4.81113  Sterimol/B3: 5.64869
  Sterimol/B4: 6.95861  Sterimol/L: 15.2934 
 
 Surface and Volume Properties
  Accessible surface: 646.655  Positive charged surface: 475.592  Negative charged surface: 169.292  Volume: 375.125
  Hydrophobic surface: 543.991  Hydrophilic surface: 102.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01235120
ENAMINE-ZINC00703734