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NCID-ZINC01650392

 MMsINC code: MMs02290102
Type: Ionized
Formula: C17H27Cl2N3O2P+
SMILES:   ClCCN(P(OC=1CC[NH+](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)/p+1/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.302 g/mol  logS: -2.47929  SlogP: 1.679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132535  Sterimol/B1: 3.17317  Sterimol/B2: 3.85329  Sterimol/B3: 6.51508
  Sterimol/B4: 8.52009  Sterimol/L: 17.2666 
 
 Surface and Volume Properties
  Accessible surface: 654.84  Positive charged surface: 390.523  Negative charged surface: 264.317  Volume: 377.75
  Hydrophobic surface: 422.514  Hydrophilic surface: 232.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02290101
NCID-ZINC01650392