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PUBCHEM-ZINC02161266

 MMsINC code: MMs02877893
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)CC1c1c2c(n(c1)CCCC)cccc2
InChI:   InChI=1/C26H27N3O2/c1-2-3-13-28-17-22(20-9-5-7-11-24(20)28)21-15-25(30)29(26(21)31)14-12-18-16-27-23-10-6-4-8-19(18)23/h4-11,16-17,21,27H,2-3,12-15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.1265  SlogP: 5.27427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778556  Sterimol/B1: 2.46759  Sterimol/B2: 3.80849  Sterimol/B3: 4.27582
  Sterimol/B4: 10.5578  Sterimol/L: 19.1317 
 
 Surface and Volume Properties
  Accessible surface: 716.556  Positive charged surface: 437.96  Negative charged surface: 269.713  Volume: 415.875
  Hydrophobic surface: 574.865  Hydrophilic surface: 141.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.