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MAYBRIDGE-ZINC04302757

 MMsINC code: MMs02164744
Type: Neutral
Formula: C21H22ClN3O
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)Cc1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C21H22ClN3O/c22-19-8-6-18(7-9-19)21(26)10-12-25(13-11-21)15-17-14-23-24-20(17)16-4-2-1-3-5-16/h1-9,14,26H,10-13,15H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=89.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.88 g/mol  logS: -4.93958  SlogP: 4.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103693  Sterimol/B1: 2.53822  Sterimol/B2: 3.86678  Sterimol/B3: 3.86734
  Sterimol/B4: 8.7079  Sterimol/L: 16.451 
 
 Surface and Volume Properties
  Accessible surface: 606.762  Positive charged surface: 339.628  Negative charged surface: 267.135  Volume: 353.625
  Hydrophobic surface: 493.012  Hydrophilic surface: 113.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02164745
MAYBRIDGE-ZINC04302757