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NIH-ZINC06577724

 MMsINC code: MMs02542046
Type: Ionized
Formula: C27H31ClN5O2+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCCNC(=O)c2n(c-3c(c2)C(=O)N(c2c-3cccc2)
C)C)ccc1
InChI:   InChI=1/C27H30ClN5O2/c1-30-24(18-22-25(30)21-9-3-4-10-23(21)31(2)27(22)35)26(34)29-11-6-12-32-13-15-33(16-14-32)20-8-5-7-19(28)17-20/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,29,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.031 g/mol  logS: -5.31499  SlogP: 2.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295957  Sterimol/B1: 2.76263  Sterimol/B2: 4.01876  Sterimol/B3: 5.51447
  Sterimol/B4: 6.49766  Sterimol/L: 24.2023 
 
 Surface and Volume Properties
  Accessible surface: 809.594  Positive charged surface: 531.676  Negative charged surface: 277.918  Volume: 475.875
  Hydrophobic surface: 681.102  Hydrophilic surface: 128.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02542045
NIH-ZINC06577724