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CHEMDIV-ZINC04910991

 MMsINC code: MMs00964595
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C
InChI:   InChI=1/C26H31N3O/c1-16-12-13-18(3)24(14-16)28-25-15-21(20-9-5-6-10-23(20)27-25)26(30)29-22-11-7-8-17(2)19(22)4/h5-6,9-10,12-15,17,19,22H,7-8,11H2,1-4H3,(H,27,28)(H,29,30)/t17-,19+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.87365  SlogP: 6.14974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623652  Sterimol/B1: 2.71612  Sterimol/B2: 5.39378  Sterimol/B3: 6.39629
  Sterimol/B4: 6.75574  Sterimol/L: 18.3402 
 
 Surface and Volume Properties
  Accessible surface: 702.312  Positive charged surface: 453.33  Negative charged surface: 244.396  Volume: 417.625
  Hydrophobic surface: 619.273  Hydrophilic surface: 83.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.