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ASINEX-ZINC02218149

 MMsINC code: MMs00265582
Type: Ionized
Formula: C21H29N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC)N1CC[NH+](CC1)Cc1ccc(cc1)C)C
InChI:   InChI=1/C21H28N6O2/c1-4-9-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-12-10-25(11-13-26)14-16-7-5-15(2)6-8-16/h5-8H,4,9-14H2,1-3H3,(H,23,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -4.11661  SlogP: 1.33902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677649  Sterimol/B1: 2.25237  Sterimol/B2: 3.04227  Sterimol/B3: 5.0089
  Sterimol/B4: 8.42634  Sterimol/L: 19.6112 
 
 Surface and Volume Properties
  Accessible surface: 670.666  Positive charged surface: 496.196  Negative charged surface: 174.471  Volume: 394.125
  Hydrophobic surface: 481.369  Hydrophilic surface: 189.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs00265581
ASINEX-ZINC02218149