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CHEMDIV-ZINC04126049

 MMsINC code: MMs00928321
Type: Tautomer
Formula: C25H30N2O4
SMILES:   O(CC)c1ccc(cc1C)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O4/c1-6-31-20-12-11-19(15-17(20)3)23(28)21-22(18-9-7-16(2)8-10-18)27(14-13-26(4)5)25(30)24(21)29/h7-12,15,22,29H,6,13-14H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.77247  SlogP: 3.93754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142985  Sterimol/B1: 2.16021  Sterimol/B2: 3.50089  Sterimol/B3: 7.99249
  Sterimol/B4: 8.20157  Sterimol/L: 17.9335 
 
 Surface and Volume Properties
  Accessible surface: 731.506  Positive charged surface: 515.529  Negative charged surface: 215.977  Volume: 422
  Hydrophobic surface: 594.743  Hydrophilic surface: 136.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00928320
CHEMDIV-ZINC04126049