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PUBCHEM-ZINC03738262

 MMsINC code: MMs03065234
Type: Ionized
Formula: C23H28ClN2O2+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OC)c(OCCC(C)C)cc1
InChI:   InChI=1/C23H27ClN2O2/c1-14(2)9-11-28-20-7-4-15(12-21(20)27-3)22-23-17(8-10-25-22)18-13-16(24)5-6-19(18)26-23/h4-7,12-14,22,25-26H,8-11H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.942 g/mol  logS: -5.89005  SlogP: 4.55917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10365  Sterimol/B1: 4.08625  Sterimol/B2: 4.72892  Sterimol/B3: 4.73531
  Sterimol/B4: 7.55734  Sterimol/L: 19.3679 
 
 Surface and Volume Properties
  Accessible surface: 715.283  Positive charged surface: 503.244  Negative charged surface: 207.14  Volume: 396.25
  Hydrophobic surface: 614.672  Hydrophilic surface: 100.611
 
 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:


MMs03065233
PUBCHEM-ZINC03738262