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NCID-ZINC01645761

 MMsINC code: MMs02286536
Type: Neutral
Formula: C18H24ClN5O2
SMILES:   Clc1nc(nc(NCC2(CC(OCc3ccccc3)CC2)CO)c1N)N
InChI:   InChI=1/C18H24ClN5O2/c19-15-14(20)16(24-17(21)23-15)22-10-18(11-25)7-6-13(8-18)26-9-12-4-2-1-3-5-12/h1-5,13,25H,6-11,20H2,(H3,21,22,23,24)/t13-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=68.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.876 g/mol  logS: -3.89755  SlogP: 2.7207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456422  Sterimol/B1: 3.50123  Sterimol/B2: 4.0781  Sterimol/B3: 4.56299
  Sterimol/B4: 5.04141  Sterimol/L: 20.4417 
 
 Surface and Volume Properties
  Accessible surface: 655.878  Positive charged surface: 434.697  Negative charged surface: 221.181  Volume: 352.375
  Hydrophobic surface: 455.582  Hydrophilic surface: 200.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.