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PUBCHEM-ZINC02860603

 MMsINC code: MMs02943782
Type: Neutral
Formula: C27H26N2O2
SMILES:   O=C(NCCCNC(=O)Cc1c2c(ccc1)cccc2)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C27H26N2O2/c30-26(18-22-12-5-10-20-8-1-3-14-24(20)22)28-16-7-17-29-27(31)19-23-13-6-11-21-9-2-4-15-25(21)23/h1-6,8-15H,7,16-19H2,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.55195  SlogP: 4.40064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330748  Sterimol/B1: 2.41811  Sterimol/B2: 2.68854  Sterimol/B3: 4.48772
  Sterimol/B4: 7.35376  Sterimol/L: 21.8964 
 
 Surface and Volume Properties
  Accessible surface: 754.269  Positive charged surface: 458.223  Negative charged surface: 279.484  Volume: 417.875
  Hydrophobic surface: 674.029  Hydrophilic surface: 80.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.