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ASINEX-ZINC01407536

 MMsINC code: MMs00253517
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O1CC[NH+](CC1)CCNc1nc2CC(CC(=O)c2cn1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H29N5O2/c1-26(2)18-5-3-16(4-6-18)17-13-20-19(21(28)14-17)15-24-22(25-20)23-7-8-27-9-11-29-12-10-27/h3-6,15,17H,7-14H2,1-2H3,(H,23,24,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -3.00588  SlogP: 0.78227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309022  Sterimol/B1: 2.46136  Sterimol/B2: 2.67174  Sterimol/B3: 4.83645
  Sterimol/B4: 7.34463  Sterimol/L: 22.7592 
 
 Surface and Volume Properties
  Accessible surface: 718.416  Positive charged surface: 599.292  Negative charged surface: 119.124  Volume: 400.375
  Hydrophobic surface: 587.435  Hydrophilic surface: 130.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00253516
ASINEX-ZINC01407536