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ASINEX-ZINC02701986

 MMsINC code: MMs00276570
Type: Ionized
Formula: C19H25N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CC[NH2+]CC1)C
InChI:   InChI=1/C19H24N6O3/c1-22-16-15(17(27)23(2)19(22)28)25(12-14(26)13-6-4-3-5-7-13)18(21-16)24-10-8-20-9-11-24/h3-7,14,20,26H,8-12H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -2.67423  SlogP: 0.0038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905825  Sterimol/B1: 3.22104  Sterimol/B2: 4.05151  Sterimol/B3: 4.08276
  Sterimol/B4: 8.99964  Sterimol/L: 14.4292 
 
 Surface and Volume Properties
  Accessible surface: 621.042  Positive charged surface: 496.528  Negative charged surface: 124.514  Volume: 366.25
  Hydrophobic surface: 452.677  Hydrophilic surface: 168.365
 
 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:


MMs00276569
ASINEX-ZINC02701986