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ASINEX-ZINC04966213

 MMsINC code: MMs00415063
Type: Ionized
Formula: C21H28N5O2+
SMILES:   O(C)c1cc(cc(OC)c1)-c1nn2c(N=C(C)C(C)=C2N2CC[NH+](CC2)C)c1
InChI:   InChI=1/C21H27N5O2/c1-14-15(2)22-20-13-19(16-10-17(27-4)12-18(11-16)28-5)23-26(20)21(14)25-8-6-24(3)7-9-25/h10-13H,6-9H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -3.69848  SlogP: 1.6921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398763  Sterimol/B1: 3.3621  Sterimol/B2: 3.51448  Sterimol/B3: 5.11965
  Sterimol/B4: 8.1509  Sterimol/L: 16.1002 
 
 Surface and Volume Properties
  Accessible surface: 668.316  Positive charged surface: 533.802  Negative charged surface: 134.514  Volume: 387.375
  Hydrophobic surface: 569.601  Hydrophilic surface: 98.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00415062
ASINEX-ZINC04966213