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PUBCHEM-ZINC05885759

 MMsINC code: MMs03428880
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.492 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: 0.124353  Sterimol/B1: 2.052  Sterimol/B2: 3.45492  Sterimol/B3: 5.30995
  Sterimol/B4: 8.7813  Sterimol/L: 16.7827 
 
 Surface and Volume Properties
  Accessible surface: 643.555  Positive charged surface: 443.792  Negative charged surface: 199.763  Volume: 390.875
  Hydrophobic surface: 504.883  Hydrophilic surface: 138.672
 
 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


MMs03428881
PUBCHEM-ZINC05885759


MMs03428882
PUBCHEM-ZINC05885759