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PUBCHEM-ZINC01092980

 MMsINC code: MMs02768187
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)CC)c1ccccc1
InChI:   InChI=1/C26H21NO2/c1-2-26-19-14-8-6-12-17(19)21(18-13-7-9-15-20(18)26)22-23(26)25(29)27(24(22)28)16-10-4-3-5-11-16/h3-15,21-23H,2H2,1H3/t21-,22-,23+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -6.21319  SlogP: 4.6474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225322  Sterimol/B1: 2.39093  Sterimol/B2: 3.08308  Sterimol/B3: 6.57958
  Sterimol/B4: 7.0323  Sterimol/L: 15.8528 
 
 Surface and Volume Properties
  Accessible surface: 579.158  Positive charged surface: 328.672  Negative charged surface: 250.486  Volume: 366.125
  Hydrophobic surface: 506.636  Hydrophilic surface: 72.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.