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ENAMINE-ZINC06785335

 MMsINC code: MMs01696214
Type: Neutral
Formula: C23H27ClN4O2
SMILES:   Clc1cc(NC(=O)C(NCCCn2nc(cc2C)C)c2ccccc2)ccc1OC
InChI:   InChI=1/C23H27ClN4O2/c1-16-14-17(2)28(27-16)13-7-12-25-22(18-8-5-4-6-9-18)23(29)26-19-10-11-21(30-3)20(24)15-19/h4-6,8-11,14-15,22,25H,7,12-13H2,1-3H3,(H,26,29)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=111.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.948 g/mol  logS: -4.85942  SlogP: 4.88354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816784  Sterimol/B1: 2.29495  Sterimol/B2: 4.60984  Sterimol/B3: 6.4312
  Sterimol/B4: 8.11656  Sterimol/L: 20.6368 
 
 Surface and Volume Properties
  Accessible surface: 767.568  Positive charged surface: 480.531  Negative charged surface: 287.037  Volume: 416.125
  Hydrophobic surface: 703.166  Hydrophilic surface: 64.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.