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PUBCHEM-ZINC05769060

 MMsINC code: MMs03381115
Type: Ionized
Formula: C21H25N4O+
SMILES:   O1CC[NH+](CC1)CCc1nc(NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C21H24N4O/c1-2-6-17(7-3-1)16-22-21-18-8-4-5-9-19(18)23-20(24-21)10-11-25-12-14-26-15-13-25/h1-9H,10-16H2,(H,22,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.04187  SlogP: 1.96587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676304  Sterimol/B1: 2.097  Sterimol/B2: 3.5899  Sterimol/B3: 3.96922
  Sterimol/B4: 10.7283  Sterimol/L: 17.4637 
 
 Surface and Volume Properties
  Accessible surface: 655.405  Positive charged surface: 465.825  Negative charged surface: 183.623  Volume: 356.75
  Hydrophobic surface: 572.244  Hydrophilic surface: 83.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03381114
PUBCHEM-ZINC05769060