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


IBS-ZINC02264142

 MMsINC code: MMs01818398
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NC(CC)C)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(C)C)cccc3
InChI:   InChI=1/C24H27N5O/c1-5-15(4)26-24(30)20-21-23(28-19-9-7-6-8-18(19)27-21)29(22(20)25)17-12-10-16(11-13-17)14(2)3/h6-15H,5,25H2,1-4H3,(H,26,30)/t15-/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)=131.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -6.90909  SlogP: 4.8076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485841  Sterimol/B1: 2.53534  Sterimol/B2: 4.95676  Sterimol/B3: 5.13424
  Sterimol/B4: 8.72476  Sterimol/L: 17.8006 
 
 Surface and Volume Properties
  Accessible surface: 718.641  Positive charged surface: 462.076  Negative charged surface: 256.565  Volume: 405.625
  Hydrophobic surface: 528.609  Hydrophilic surface: 190.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.