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NCID-ZINC01596778

 MMsINC code: MMs02250736
Type: Neutral
Formula: C21H24ClN3O
SMILES:   Clc1cc2ncc(C)c(Nc3cc(CN(CC)CC)c(O)cc3)c2cc1
InChI:   InChI=1/C21H24ClN3O/c1-4-25(5-2)13-15-10-17(7-9-20(15)26)24-21-14(3)12-23-19-11-16(22)6-8-18(19)21/h6-12,26H,4-5,13H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.896 g/mol  logS: -4.65242  SlogP: 5.75402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107389  Sterimol/B1: 3.95336  Sterimol/B2: 4.95519  Sterimol/B3: 5.53091
  Sterimol/B4: 6.20487  Sterimol/L: 16.7964 
 
 Surface and Volume Properties
  Accessible surface: 632.255  Positive charged surface: 391.433  Negative charged surface: 238.134  Volume: 360.875
  Hydrophobic surface: 514.009  Hydrophilic surface: 118.246
 
 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


MMs02250737
NCID-ZINC01596778