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ENAMINE-ZINC03221865

 MMsINC code: MMs01313913
Type: Neutral
Formula: C23H27ClN4O
SMILES:   Clc1ccc(cc1)-c1nn(cc1C(=O)NCC(CN(C)C)(C)C)-c1ccccc1
InChI:   InChI=1/C23H27ClN4O/c1-23(2,16-27(3)4)15-25-22(29)20-14-28(19-8-6-5-7-9-19)26-21(20)17-10-12-18(24)13-11-17/h5-14H,15-16H2,1-4H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.949 g/mol  logS: -5.31759  SlogP: 4.5103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523287  Sterimol/B1: 3.14459  Sterimol/B2: 4.83538  Sterimol/B3: 4.87133
  Sterimol/B4: 11.235  Sterimol/L: 17.4201 
 
 Surface and Volume Properties
  Accessible surface: 715.052  Positive charged surface: 422.389  Negative charged surface: 292.663  Volume: 404.125
  Hydrophobic surface: 635.231  Hydrophilic surface: 79.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01313914
ENAMINE-ZINC03221865