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ASINEX-ZINC04849715

 MMsINC code: MMs00380221
Type: Ionized
Formula: C20H29N6O+
SMILES:   O=C(N)C1CC[NH+](CC1)C(c1ccccc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H28N6O/c21-19(27)16-11-13-25(14-12-16)18(15-7-3-1-4-8-15)20-22-23-24-26(20)17-9-5-2-6-10-17/h1,3-4,7-8,16-18H,2,5-6,9-14H2,(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)=23.9187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.493 g/mol  logS: -2.73481  SlogP: 1.2389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109788  Sterimol/B1: 2.52208  Sterimol/B2: 3.7201  Sterimol/B3: 4.85229
  Sterimol/B4: 8.66176  Sterimol/L: 16.9562 
 
 Surface and Volume Properties
  Accessible surface: 623.905  Positive charged surface: 430.608  Negative charged surface: 160.012  Volume: 372.5
  Hydrophobic surface: 483.643  Hydrophilic surface: 140.262
 
 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:


MMs00380220
ASINEX-ZINC04849715