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CHEMDIV-ZINC04938868

 MMsINC code: MMs00971598
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCC1(CCCC1)c1ccccc1)cccc2)C
InChI:   InChI=1/C26H27N3O2/c1-28-22(16-20-23(28)19-12-6-7-13-21(19)29(2)25(20)31)24(30)27-17-26(14-8-9-15-26)18-10-4-3-5-11-18/h3-7,10-13,16H,8-9,14-15,17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.79615  SlogP: 4.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938662  Sterimol/B1: 2.58777  Sterimol/B2: 3.30996  Sterimol/B3: 6.19004
  Sterimol/B4: 7.6352  Sterimol/L: 18.0742 
 
 Surface and Volume Properties
  Accessible surface: 677.026  Positive charged surface: 435.061  Negative charged surface: 241.965  Volume: 407.625
  Hydrophobic surface: 600.984  Hydrophilic surface: 76.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.