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ASINEX-ZINC04988758

 MMsINC code: MMs00424571
Type: Ionized
Formula: C19H28N5O2+
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(C)C)N1CC[NH+](CC1)C
InChI:   InChI=1/C19H27N5O2/c1-13(2)14-4-6-15(7-5-14)20-18(26)16-12-17(25)22-19(21-16)24-10-8-23(3)9-11-24/h4-7,13,16H,8-12H2,1-3H3,(H,20,26)(H,21,22,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -3.53431  SlogP: -0.1767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306586  Sterimol/B1: 2.63305  Sterimol/B2: 4.27355  Sterimol/B3: 4.28475
  Sterimol/B4: 5.75341  Sterimol/L: 20.8031 
 
 Surface and Volume Properties
  Accessible surface: 657.906  Positive charged surface: 496.115  Negative charged surface: 161.792  Volume: 362.125
  Hydrophobic surface: 455.839  Hydrophilic surface: 202.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00424570
ASINEX-ZINC04988758