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CHEMBRIDGE-ZINC01164961

 MMsINC code: MMs00677369
Type: Tautomer
Formula: C22H27N3O4
SMILES:   o1c(ccc1/C(/O)=C/1\C(N(CCCN(CC)CC)C(=O)C\1=O)c1cccnc1)C
InChI:   InChI=1/C22H27N3O4/c1-4-24(5-2)12-7-13-25-19(16-8-6-11-23-14-16)18(21(27)22(25)28)20(26)17-10-9-15(3)29-17/h6,8-11,14,19,26H,4-5,7,12-13H2,1-3H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.4235  SlogP: 3.23212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108144  Sterimol/B1: 2.44271  Sterimol/B2: 4.04599  Sterimol/B3: 4.6349
  Sterimol/B4: 8.55972  Sterimol/L: 17.7921 
 
 Surface and Volume Properties
  Accessible surface: 669.312  Positive charged surface: 459.996  Negative charged surface: 209.316  Volume: 388.625
  Hydrophobic surface: 510.669  Hydrophilic surface: 158.643
 
 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:


MMs00677366
CHEMBRIDGE-ZINC01164961