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


NCID-ZINC05616145

 MMsINC code: MMs02480785
Type: Tautomer
Formula: C29H33N5
SMILES:   [nH]1c2c(CCN(CCCN3CCN(CC3)c3ccccc3)C2c2cccnc2)c2c1cccc2
InChI:   InChI=1/C29H33N5/c1-2-9-24(10-3-1)33-20-18-32(19-21-33)15-7-16-34-17-13-26-25-11-4-5-12-27(25)31-28(26)29(34)23-8-6-14-30-22-23/h1-6,8-12,14,22,29,31H,7,13,15-21H2/t29-/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)=173.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.618 g/mol  logS: -4.36303  SlogP: 4.81817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655651  Sterimol/B1: 3.52819  Sterimol/B2: 4.38395  Sterimol/B3: 5.26801
  Sterimol/B4: 8.2869  Sterimol/L: 22.1233 
 
 Surface and Volume Properties
  Accessible surface: 781.631  Positive charged surface: 554.415  Negative charged surface: 221.569  Volume: 464
  Hydrophobic surface: 735.245  Hydrophilic surface: 46.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs02480784
NCID-ZINC05616145