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NCID-ZINC04366170

 MMsINC code: MMs02384210
Type: Ionized
Formula: C27H32ClN4O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCC[NH+](CC)CC)c3ccncc3)c2cc1
InChI:   InChI=1/C27H31ClN4O/c1-4-32(5-2)16-6-7-24(19-12-14-29-15-13-19)31-27-22-10-8-20(28)17-26(22)30-25-11-9-21(33-3)18-23(25)27/h8-15,17-18,24H,4-7,16H2,1-3H3,(H,30,31)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.033 g/mol  logS: -5.84245  SlogP: 5.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188196  Sterimol/B1: 4.55906  Sterimol/B2: 4.97642  Sterimol/B3: 5.89986
  Sterimol/B4: 9.73842  Sterimol/L: 17.2042 
 
 Surface and Volume Properties
  Accessible surface: 779.3  Positive charged surface: 531.937  Negative charged surface: 242.144  Volume: 468.125
  Hydrophobic surface: 662.977  Hydrophilic surface: 116.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02384209
NCID-ZINC04366170