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PUBCHEM-ZINC06694428

 MMsINC code: MMs03842519
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(N1CCc2c(C1)cccc2)CC(c1ccccc1C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C27H27N3O/c1-19-8-3-6-12-23(19)24(25-17-28-27-20(2)9-7-14-30(25)27)16-26(31)29-15-13-21-10-4-5-11-22(21)18-29/h3-12,14,17,24H,13,15-16,18H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -4.83727  SlogP: 5.45239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15854  Sterimol/B1: 2.22031  Sterimol/B2: 4.50129  Sterimol/B3: 6.67803
  Sterimol/B4: 8.60534  Sterimol/L: 16.4286 
 
 Surface and Volume Properties
  Accessible surface: 702.88  Positive charged surface: 443.114  Negative charged surface: 259.766  Volume: 417.625
  Hydrophobic surface: 674.213  Hydrophilic surface: 28.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.