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CHEMDIV-ZINC06860018

 MMsINC code: MMs01048252
Type: Neutral
Formula: C22H27N5O2
SMILES:   o1nc(c2c1cccc2)CNC(=O)Nc1ccc(cc1)CN1CCN(CC1)CC
InChI:   InChI=1/C22H27N5O2/c1-2-26-11-13-27(14-12-26)16-17-7-9-18(10-8-17)24-22(28)23-15-20-19-5-3-4-6-21(19)29-25-20/h3-10H,2,11-16H2,1H3,(H2,23,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -4.08743  SlogP: 3.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029544  Sterimol/B1: 2.29946  Sterimol/B2: 3.19314  Sterimol/B3: 3.89041
  Sterimol/B4: 8.11535  Sterimol/L: 21.0798 
 
 Surface and Volume Properties
  Accessible surface: 706.802  Positive charged surface: 488.349  Negative charged surface: 214.071  Volume: 388.875
  Hydrophobic surface: 581.615  Hydrophilic surface: 125.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01048253
CHEMDIV-ZINC06860018