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ASINEX-ZINC04898920

 MMsINC code: MMs00398903
Type: Ionized
Formula: C21H30N7O+
SMILES:   O1CC[NH+](CC1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)C(C)(C)C
InChI:   InChI=1/C21H29N7O/c1-21(2,3)20-23-18(22-9-10-27-11-13-29-14-12-27)17-19(24-20)28(26-25-17)15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.519 g/mol  logS: -3.35623  SlogP: 1.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791829  Sterimol/B1: 2.88524  Sterimol/B2: 4.22673  Sterimol/B3: 4.32078
  Sterimol/B4: 8.34084  Sterimol/L: 18.1458 
 
 Surface and Volume Properties
  Accessible surface: 693.17  Positive charged surface: 514.966  Negative charged surface: 178.203  Volume: 400.125
  Hydrophobic surface: 521.261  Hydrophilic surface: 171.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00398902
ASINEX-ZINC04898920