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PUBCHEM-ZINC05800331

 MMsINC code: MMs03391851
Type: Ionized
Formula: C23H27N5O3+2
SMILES:   O=C1/C(=C(\O)/c2[n+]3c([nH]c2C)cccc3)/C(N(CCC[NH+](C)C)C1=O)
c1cccnc1
InChI:   InChI=1/C23H25N5O3/c1-15-19(27-12-5-4-9-17(27)25-15)21(29)18-20(16-8-6-10-24-14-16)28(23(31)22(18)30)13-7-11-26(2)3/h4-6,8-10,12,14,20H,7,11,13H2,1-3H3,(H,29,30)/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -3.34406  SlogP: 0.50862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17474  Sterimol/B1: 2.21565  Sterimol/B2: 3.56873  Sterimol/B3: 6.66476
  Sterimol/B4: 8.57101  Sterimol/L: 17.0239 
 
 Surface and Volume Properties
  Accessible surface: 677.528  Positive charged surface: 495.155  Negative charged surface: 182.373  Volume: 414.375
  Hydrophobic surface: 473.536  Hydrophilic surface: 203.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03391848
PUBCHEM-ZINC05800331