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PUBCHEM-ZINC06694427

 MMsINC code: MMs03842518
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.113 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: 0.165  Sterimol/B1: 3.10485  Sterimol/B2: 3.44648  Sterimol/B3: 6.43243
  Sterimol/B4: 8.617  Sterimol/L: 17.3361 
 
 Surface and Volume Properties
  Accessible surface: 690.336  Positive charged surface: 439.203  Negative charged surface: 251.132  Volume: 416.125
  Hydrophobic surface: 663.521  Hydrophilic surface: 26.815
 
 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.