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NCID-ZINC01557416

 MMsINC code: MMs02220607
Type: Neutral
Formula: C22H27ClN4O
SMILES:   Clc1cc(nc2c1ccc(N(C)C)c2)Nc1cc(CN(CC)CC)c(O)cc1
InChI:   InChI=1/C22H27ClN4O/c1-5-27(6-2)14-15-11-16(7-10-21(15)28)24-22-13-19(23)18-9-8-17(26(3)4)12-20(18)25-22/h7-13,28H,5-6,14H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.938 g/mol  logS: -4.73062  SlogP: 5.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230713  Sterimol/B1: 2.54766  Sterimol/B2: 3.65704  Sterimol/B3: 3.80517
  Sterimol/B4: 8.14239  Sterimol/L: 19.2569 
 
 Surface and Volume Properties
  Accessible surface: 676.07  Positive charged surface: 456.594  Negative charged surface: 214.157  Volume: 390.625
  Hydrophobic surface: 559.548  Hydrophilic surface: 116.522
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02220608
NCID-ZINC01557416