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NIH-ZINC04039387

 MMsINC code: MMs02528348
Type: Tautomer
Formula: C23H28N4O5
SMILES:   O=C1/C(=C(\O)/c2c(C)c([nH]c2C)C(OCC)=O)/C(N(CCN(C)C)C1=O)c1c
cncc1
InChI:   InChI=1/C23H28N4O5/c1-6-32-23(31)18-13(2)16(14(3)25-18)20(28)17-19(15-7-9-24-10-8-15)27(12-11-26(4)5)22(30)21(17)29/h7-10,19,25,28H,6,11-12H2,1-5H3/b20-17+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.5 g/mol  logS: -2.28129  SlogP: 2.28204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0955903  Sterimol/B1: 2.67921  Sterimol/B2: 3.87103  Sterimol/B3: 5.81949
  Sterimol/B4: 6.41162  Sterimol/L: 20.2767 
 
 Surface and Volume Properties
  Accessible surface: 704.491  Positive charged surface: 514.225  Negative charged surface: 190.266  Volume: 420.125
  Hydrophobic surface: 518.543  Hydrophilic surface: 185.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:


MMs02528345
NIH-ZINC04039387