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PUBCHEM-ZINC05573034

 MMsINC code: MMs03310747
Type: Neutral
Formula: C23H30N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2c(n(nc2)CCN(CC)CC)cc1
InChI:   InChI=1/C23H30N4O4/c1-6-26(7-2)10-11-27-19-9-8-18(12-17(19)15-24-27)25-23(28)16-13-20(29-3)22(31-5)21(14-16)30-4/h8-9,12-15H,6-7,10-11H2,1-5H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -4.23505  SlogP: 3.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368947  Sterimol/B1: 3.31173  Sterimol/B2: 3.47593  Sterimol/B3: 4.38071
  Sterimol/B4: 8.29976  Sterimol/L: 21.6025 
 
 Surface and Volume Properties
  Accessible surface: 759.721  Positive charged surface: 592.224  Negative charged surface: 162.923  Volume: 421.875
  Hydrophobic surface: 642.866  Hydrophilic surface: 116.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03310748
PUBCHEM-ZINC05573034