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NCID-ZINC01712671

 MMsINC code: MMs02339401
Type: Ionized
Formula: C25H33ClN3O+
SMILES:   Clc1cc2ncc(C)c(NCC(CC[NH+](CC)CC)c3ccc(OC)cc3)c2cc1
InChI:   InChI=1/C25H32ClN3O/c1-5-29(6-2)14-13-20(19-7-10-22(30-4)11-8-19)17-28-25-18(3)16-27-24-15-21(26)9-12-23(24)25/h7-12,15-16,20H,5-6,13-14,17H2,1-4H3,(H,27,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.012 g/mol  logS: -5.14864  SlogP: 4.71572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184597  Sterimol/B1: 4.39128  Sterimol/B2: 4.94234  Sterimol/B3: 5.23218
  Sterimol/B4: 9.25539  Sterimol/L: 15.9854 
 
 Surface and Volume Properties
  Accessible surface: 753.421  Positive charged surface: 503.459  Negative charged surface: 244.767  Volume: 443.125
  Hydrophobic surface: 653.949  Hydrophilic surface: 99.472
 
 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:


MMs02339400
NCID-ZINC01712671