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ASINEX-ZINC04370719

 MMsINC code: MMs00327648
Type: Ionized
Formula: C17H28N5O3+
SMILES:   O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C)C
InChI:   InChI=1/C17H27N5O3/c1-10(2)22-13(9-21-7-11(3)25-12(4)8-21)18-15-14(22)16(23)20(6)17(24)19(15)5/h10-12H,7-9H2,1-6H3/p+1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.443 g/mol  logS: -1.96753  SlogP: 0.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131106  Sterimol/B1: 3.69154  Sterimol/B2: 4.68542  Sterimol/B3: 5.40337
  Sterimol/B4: 5.89304  Sterimol/L: 16.2307 
 
 Surface and Volume Properties
  Accessible surface: 599.472  Positive charged surface: 477.005  Negative charged surface: 122.467  Volume: 346.75
  Hydrophobic surface: 431.747  Hydrophilic surface: 167.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00327647
ASINEX-ZINC04370719