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NCID-ZINC01715198

 MMsINC code: MMs02341122
Type: Neutral
Formula: C21H24ClN3O
SMILES:   Clc1cc2nc(cc(Nc3cc(CN(CC)CC)c(O)cc3)c2cc1)C
InChI:   InChI=1/C21H24ClN3O/c1-4-25(5-2)13-15-11-17(7-9-21(15)26)24-19-10-14(3)23-20-12-16(22)6-8-18(19)20/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)=106.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.896 g/mol  logS: -4.80534  SlogP: 5.75402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388904  Sterimol/B1: 2.59233  Sterimol/B2: 3.83208  Sterimol/B3: 5.31511
  Sterimol/B4: 5.53654  Sterimol/L: 18.5199 
 
 Surface and Volume Properties
  Accessible surface: 641.447  Positive charged surface: 386.387  Negative charged surface: 249.531  Volume: 361.125
  Hydrophobic surface: 529.036  Hydrophilic surface: 112.411
 
 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


MMs02341123
NCID-ZINC01715198