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ASINEX-ZINC04875354

 MMsINC code: MMs00392200
Type: Ionized
Formula: C20H31N6O+
SMILES:   O=C(N)C1CC[NH+](CC1)C(CC(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C20H30N6O/c1-15(2)14-18(25-11-9-17(10-12-25)19(21)27)20-22-23-24-26(20)13-8-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3,(H2,21,27)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.509 g/mol  logS: -2.88456  SlogP: 1.14507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21925  Sterimol/B1: 3.05928  Sterimol/B2: 3.82068  Sterimol/B3: 7.13721
  Sterimol/B4: 7.74448  Sterimol/L: 17.0156 
 
 Surface and Volume Properties
  Accessible surface: 644.735  Positive charged surface: 406.273  Negative charged surface: 204.841  Volume: 384.875
  Hydrophobic surface: 467.959  Hydrophilic surface: 176.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00392199
ASINEX-ZINC04875354