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ASINEX-ZINC04190424

 MMsINC code: MMs00316705
Type: Neutral
Formula: C19H30N5+
SMILES:   [NH+](C(c1ccc(cc1)C)c1nnnn1C1CCCCC1)(CC)CC
InChI:   InChI=1/C19H29N5/c1-4-23(5-2)18(16-13-11-15(3)12-14-16)19-20-21-22-24(19)17-9-7-6-8-10-17/h11-14,17-18H,4-10H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.484 g/mol  logS: -3.27573  SlogP: 2.69182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151628  Sterimol/B1: 3.16309  Sterimol/B2: 5.06635  Sterimol/B3: 6.18042
  Sterimol/B4: 6.64001  Sterimol/L: 13.7283 
 
 Surface and Volume Properties
  Accessible surface: 593.167  Positive charged surface: 417.194  Negative charged surface: 142.713  Volume: 355.25
  Hydrophobic surface: 515.539  Hydrophilic surface: 77.628
 
 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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Ions/Tautomers related molecules


MMs00316706
ASINEX-ZINC04190424