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CHEMBLOCK-ZINC04593948

 MMsINC code: MMs00560253
Type: Ionized
Formula: C18H29N4O+
SMILES:   O(Cc1cc(nc(NC2CC([NH2+]C(C2)(C)C)(C)C)c1C#N)C)C
InChI:   InChI=1/C18H28N4O/c1-12-7-13(11-23-6)15(10-19)16(20-12)21-14-8-17(2,3)22-18(4,5)9-14/h7,14,22H,8-9,11H2,1-6H3,(H,20,21)/p+1

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Potential Energy
Epot(MMFF94)=56.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -2.61875  SlogP: 2.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109299  Sterimol/B1: 2.16219  Sterimol/B2: 2.90073  Sterimol/B3: 5.97946
  Sterimol/B4: 8.47076  Sterimol/L: 16.764 
 
 Surface and Volume Properties
  Accessible surface: 606.311  Positive charged surface: 452.66  Negative charged surface: 153.651  Volume: 341
  Hydrophobic surface: 446.549  Hydrophilic surface: 159.762
 
 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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MMs00560252
CHEMBLOCK-ZINC04593948