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PUBCHEM-ZINC05885251

 MMsINC code: MMs03428582
Type: Ionized
Formula: C24H28N4O3+2
SMILES:   O=C1/C(=C(\O)/c2[n+]3c([nH]c2C)c(ccc3)C)/C(N(CC[NH+](C)C)C1=
O)c1ccccc1
InChI:   InChI=1/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20H,13-14H2,1-4H3,(H,29,30)/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.5609  SlogP: 1.03194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118592  Sterimol/B1: 3.9879  Sterimol/B2: 4.27148  Sterimol/B3: 5.16246
  Sterimol/B4: 8.15703  Sterimol/L: 18.2412 
 
 Surface and Volume Properties
  Accessible surface: 708.752  Positive charged surface: 499.439  Negative charged surface: 209.314  Volume: 419.5
  Hydrophobic surface: 522.975  Hydrophilic surface: 185.777
 
 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:


MMs03428579
PUBCHEM-ZINC05885251