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CHEMBLOCK-ZINC01057036

 MMsINC code: MMs00511348
Type: Ionized
Formula: C21H25N4O+
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C21H24N4O/c1-24-19-11-10-17(22-21(26)16-8-4-2-5-9-16)14-18(19)23-20(24)15-25-12-6-3-7-13-25/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.10161  SlogP: 3.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254647  Sterimol/B1: 2.10747  Sterimol/B2: 2.81319  Sterimol/B3: 4.0231
  Sterimol/B4: 8.06192  Sterimol/L: 19.9822 
 
 Surface and Volume Properties
  Accessible surface: 641.228  Positive charged surface: 448.186  Negative charged surface: 193.041  Volume: 357
  Hydrophobic surface: 565.377  Hydrophilic surface: 75.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00511347
CHEMBLOCK-ZINC01057036