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IBS-ZINC04652823

 MMsINC code: MMs01887842
Type: Ionized
Formula: C24H32Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C(C)C(O)(CCC)C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C24H31Cl2NO/c1-4-6-21-23(18-9-13-20(26)14-10-18)27-22(16(3)24(21,28)15-5-2)17-7-11-19(25)12-8-17/h7-14,16,21-23,27-28H,4-6,15H2,1-3H3/p+1/t16-,21+,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.432 g/mol  logS: -7.16549  SlogP: 6.1274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.474499  Sterimol/B1: 2.23318  Sterimol/B2: 5.18681  Sterimol/B3: 8.56064
  Sterimol/B4: 9.35399  Sterimol/L: 15.4005 
 
 Surface and Volume Properties
  Accessible surface: 693.691  Positive charged surface: 380.78  Negative charged surface: 312.911  Volume: 424
  Hydrophobic surface: 607.375  Hydrophilic surface: 86.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01887841
IBS-ZINC04652823