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CHEMDIV-ZINC03050146

 MMsINC code: MMs00908456
Type: Neutral
Formula: C22H29N3O2
SMILES:   O(CC)c1ccc(NC(=O)N(C(C)c2cccnc2)C2CCCCC2)cc1
InChI:   InChI=1/C22H29N3O2/c1-3-27-21-13-11-19(12-14-21)24-22(26)25(20-9-5-4-6-10-20)17(2)18-8-7-15-23-16-18/h7-8,11-17,20H,3-6,9-10H2,1-2H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -4.0079  SlogP: 5.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102681  Sterimol/B1: 4.05015  Sterimol/B2: 4.24196  Sterimol/B3: 4.80947
  Sterimol/B4: 7.05396  Sterimol/L: 17.8033 
 
 Surface and Volume Properties
  Accessible surface: 640.308  Positive charged surface: 435.469  Negative charged surface: 204.839  Volume: 376.125
  Hydrophobic surface: 562.947  Hydrophilic surface: 77.361
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.