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ASINEX-ZINC04385775

 MMsINC code: MMs00330403
Type: Ionized
Formula: C18H30N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC)C[NH+]1CCCCC1CC)C
InChI:   InChI=1/C18H29N5O2/c1-5-10-23-14(12-22-11-8-7-9-13(22)6-2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.471 g/mol  logS: -2.17932  SlogP: 1.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897127  Sterimol/B1: 2.30017  Sterimol/B2: 3.63864  Sterimol/B3: 3.97131
  Sterimol/B4: 9.68911  Sterimol/L: 15.4624 
 
 Surface and Volume Properties
  Accessible surface: 611.936  Positive charged surface: 499.768  Negative charged surface: 112.169  Volume: 356
  Hydrophobic surface: 481.201  Hydrophilic surface: 130.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00330402
ASINEX-ZINC04385775