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PUBCHEM-ZINC06358345

 MMsINC code: MMs03684734
Type: Neutral
Formula: C21H25N4O+
SMILES:   O(C)c1ccc(cc1)-c1n(c2[n+](c1)c1c([nH]2)cccc1)CCNC(C)C
InChI:   InChI=1/C21H24N4O/c1-15(2)22-12-13-24-20(16-8-10-17(26-3)11-9-16)14-25-19-7-5-4-6-18(19)23-21(24)25/h4-11,14-15,22H,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.22801  SlogP: 3.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035711  Sterimol/B1: 2.73908  Sterimol/B2: 2.97265  Sterimol/B3: 3.67579
  Sterimol/B4: 10.6257  Sterimol/L: 17.1742 
 
 Surface and Volume Properties
  Accessible surface: 634.078  Positive charged surface: 454.927  Negative charged surface: 179.151  Volume: 355.875
  Hydrophobic surface: 496.202  Hydrophilic surface: 137.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs03684735
PUBCHEM-ZINC06358345