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PUBCHEM-ZINC05885759

 MMsINC code: MMs03428882
Type: Ionized
Formula: C23H26N4O3+2
SMILES:   O=C1/C(=C(\O)/c2[n+]3c([nH]c2C)cccc3)/C(N(CC[NH+](C)C)C1=O)c
1ccccc1
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+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.40043  SlogP: 0.72352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102984  Sterimol/B1: 2.15436  Sterimol/B2: 3.12742  Sterimol/B3: 5.44318
  Sterimol/B4: 9.29526  Sterimol/L: 17.1952 
 
 Surface and Volume Properties
  Accessible surface: 664.817  Positive charged surface: 475.248  Negative charged surface: 189.569  Volume: 400.875
  Hydrophobic surface: 473.182  Hydrophilic surface: 191.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03428880
PUBCHEM-ZINC05885759