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CHEMDIV-ZINC05545923

MMsINC code: MMs00996614

Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NCCCc1nc2c(n1Cc1cc(ccc1C)C)cccc2)c1ccccc1
InChI:   InChI=1/C26H27N3O/c1-19-14-15-20(2)22(17-19)18-29-24-12-7-6-11-23(24)28-25(29)13-8-16-27-26(30)21-9-4-3-5-10-21/h3-7,9-12,14-15,17H,8,13,16,18H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -6.42342  SlogP: 5.33041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772608  Sterimol/B1: 2.13152  Sterimol/B2: 3.30008  Sterimol/B3: 4.7043
  Sterimol/B4: 11.016  Sterimol/L: 17.7061 
 
 Surface and Volume Properties
  Accessible surface: 703.078  Positive charged surface: 414.152  Negative charged surface: 288.926  Volume: 409.375
  Hydrophobic surface: 626.206  Hydrophilic surface: 76.872
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.