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NCID-ZINC01650392

 MMsINC code: MMs02290101
Type: Neutral
Formula: C17H26Cl2N3O2P
SMILES:   ClCCN(P(OC=1CCN(CC=1)C)(=O)NCc1ccccc1)CCCl
InChI:   InChI=1/C17H26Cl2N3O2P/c1-21-11-7-17(8-12-21)24-25(23,22(13-9-18)14-10-19)20-15-16-5-3-2-4-6-16/h2-7H,8-15H2,1H3,(H,20,23)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=73.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.294 g/mol  logS: -2.50368  SlogP: 3.0961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1163  Sterimol/B1: 4.33517  Sterimol/B2: 4.36568  Sterimol/B3: 5.15557
  Sterimol/B4: 6.3516  Sterimol/L: 16.7284 
 
 Surface and Volume Properties
  Accessible surface: 613.129  Positive charged surface: 339.13  Negative charged surface: 273.999  Volume: 365.75
  Hydrophobic surface: 410.974  Hydrophilic surface: 202.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02290102
NCID-ZINC01650392