logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06635081

 MMsINC code: MMs03831600
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C1C2=C(CC(C1)(C)C)Cc1c(N(C(=O)CCCCC)C2c2cnn(C)c2C)cccc1
InChI:   InChI=1/C27H35N3O2/c1-6-7-8-13-24(32)30-22-12-10-9-11-19(22)14-20-15-27(3,4)16-23(31)25(20)26(30)21-17-28-29(5)18(21)2/h9-12,17,26H,6-8,13-16H2,1-5H3/t26-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=102.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -6.14567  SlogP: 6.07959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22857  Sterimol/B1: 3.50122  Sterimol/B2: 3.7789  Sterimol/B3: 7.06299
  Sterimol/B4: 9.64277  Sterimol/L: 17.2813 
 
 Surface and Volume Properties
  Accessible surface: 719.224  Positive charged surface: 510.062  Negative charged surface: 209.162  Volume: 446.125
  Hydrophobic surface: 598.626  Hydrophilic surface: 120.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.