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PUBCHEM-ZINC05885778

 MMsINC code: MMs03428889
Type: Neutral
Formula: C23H25N4O3+
SMILES:   O=C1/C(=C(\O)/c2[n+]3c([nH]c2C)cccc3)/C(N(CCN(C)C)C1=O)c1ccc
cc1
InChI:   InChI=1/C23H24N4O3/c1-15-19(26-12-8-7-11-17(26)24-15)21(28)18-20(16-9-5-4-6-10-16)27(14-13-25(2)3)23(30)22(18)29/h4-12,20H,13-14H2,1-3H3,(H,28,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -4.42482  SlogP: 2.14062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1379  Sterimol/B1: 2.98503  Sterimol/B2: 4.77347  Sterimol/B3: 6.29958
  Sterimol/B4: 7.29807  Sterimol/L: 16.7722 
 
 Surface and Volume Properties
  Accessible surface: 669.761  Positive charged surface: 458.536  Negative charged surface: 211.225  Volume: 391.375
  Hydrophobic surface: 532.17  Hydrophilic surface: 137.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs03428890
PUBCHEM-ZINC05885778


MMs03428891
PUBCHEM-ZINC05885778