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


CHEMDIV-ZINC04906953

 MMsINC code: MMs00963245
Type: Neutral
Formula: C26H27N5
SMILES:   n1nc(N2CC(N(CC2)c2cc(ccc2)C)C)c2c(cccc2)c1Cc1ccncc1
InChI:   InChI=1/C26H27N5/c1-19-6-5-7-22(16-19)31-15-14-30(18-20(31)2)26-24-9-4-3-8-23(24)25(28-29-26)17-21-10-12-27-13-11-21/h3-13,16,20H,14-15,17-18H2,1-2H3/t20-/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)=234.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.537 g/mol  logS: -5.60554  SlogP: 4.63909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679401  Sterimol/B1: 3.20942  Sterimol/B2: 4.11718  Sterimol/B3: 4.83143
  Sterimol/B4: 7.05571  Sterimol/L: 18.7489 
 
 Surface and Volume Properties
  Accessible surface: 699.422  Positive charged surface: 476.539  Negative charged surface: 214.293  Volume: 416.25
  Hydrophobic surface: 627.459  Hydrophilic surface: 71.963
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.