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


IBS-ZINC02267863

 MMsINC code: MMs01819345
Type: Neutral
Formula: C24H29N3O
SMILES:   O1Cc2c(CC1(C)C)c(C#N)c(nc2Cc1ccccc1)NC1CCCCC1
InChI:   InChI=1/C24H29N3O/c1-24(2)14-19-20(15-25)23(26-18-11-7-4-8-12-18)27-22(21(19)16-28-24)13-17-9-5-3-6-10-17/h3,5-6,9-10,18H,4,7-8,11-14,16H2,1-2H3,(H,26,27)

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)=98.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -4.96687  SlogP: 5.40632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909989  Sterimol/B1: 2.42411  Sterimol/B2: 5.17601  Sterimol/B3: 5.83218
  Sterimol/B4: 7.51511  Sterimol/L: 16.0372 
 
 Surface and Volume Properties
  Accessible surface: 637.891  Positive charged surface: 433.484  Negative charged surface: 204.407  Volume: 388.25
  Hydrophobic surface: 505.531  Hydrophilic surface: 132.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.