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COMGENEX-ZINC06770660

 MMsINC code: MMs01203698
Type: Tautomer
Formula: C25H30N2O3
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1(CC1)c1ccccc1)CC1N(CCC1)CC
InChI:   InChI=1/C25H30N2O3/c1-2-26-14-6-9-21(26)17-27(16-19-10-11-22-23(15-19)30-18-29-22)24(28)25(12-13-25)20-7-4-3-5-8-20/h3-5,7-8,10-11,15,21H,2,6,9,12-14,16-18H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -4.28847  SlogP: 4.2264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292782  Sterimol/B1: 1.97884  Sterimol/B2: 3.42911  Sterimol/B3: 6.00433
  Sterimol/B4: 10.1845  Sterimol/L: 14.2183 
 
 Surface and Volume Properties
  Accessible surface: 647.864  Positive charged surface: 428.953  Negative charged surface: 218.912  Volume: 410.5
  Hydrophobic surface: 523.283  Hydrophilic surface: 124.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01203697
COMGENEX-ZINC06770660