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PUBCHEM-ZINC03841279

 MMsINC code: MMs03077740
Type: Neutral
Formula: C22H24N4O6
SMILES:   O(C)c1c(OC)cc(N2C(=O)C3N(CCC(NC(=O)c4cccnc4)C3)C2=O)cc1OC
InChI:   InChI=1/C22H24N4O6/c1-30-17-10-15(11-18(31-2)19(17)32-3)26-21(28)16-9-14(6-8-25(16)22(26)29)24-20(27)13-5-4-7-23-12-13/h4-5,7,10-12,14,16H,6,8-9H2,1-3H3,(H,24,27)/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=123.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.456 g/mol  logS: -3.13821  SlogP: 1.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064257  Sterimol/B1: 2.38159  Sterimol/B2: 4.2928  Sterimol/B3: 4.51566
  Sterimol/B4: 9.37147  Sterimol/L: 20.8313 
 
 Surface and Volume Properties
  Accessible surface: 697.779  Positive charged surface: 540.102  Negative charged surface: 157.677  Volume: 397.75
  Hydrophobic surface: 575.374  Hydrophilic surface: 122.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.