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PUBCHEM-ZINC02042679

 MMsINC code: MMs02863706
Type: Neutral
Formula: C24H30ClN3O
SMILES:   Clc1cc2nccc(NCC(CCN(CC)CC)c3ccc(OC)cc3)c2cc1
InChI:   InChI=1/C24H30ClN3O/c1-4-28(5-2)15-13-19(18-6-9-21(29-3)10-7-18)17-27-23-12-14-26-24-16-20(25)8-11-22(23)24/h6-12,14,16,19H,4-5,13,15,17H2,1-3H3,(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.977 g/mol  logS: -5.01256  SlogP: 5.8244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123734  Sterimol/B1: 2.25313  Sterimol/B2: 2.74353  Sterimol/B3: 6.52528
  Sterimol/B4: 10.4968  Sterimol/L: 18.5745 
 
 Surface and Volume Properties
  Accessible surface: 737.558  Positive charged surface: 484.069  Negative charged surface: 247.818  Volume: 419.375
  Hydrophobic surface: 656.249  Hydrophilic surface: 81.309
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02863707
PUBCHEM-ZINC02042679