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


NCID-ZINC01706939

 MMsINC code: MMs02335345
Type: Tautomer
Formula: C21H32N4
SMILES:   n1c(C)c(-c2ccccc2)c(nc1NC(CCCN(CC)CC)C)C
InChI:   InChI=1/C21H32N4/c1-6-25(7-2)15-11-12-16(3)22-21-23-17(4)20(18(5)24-21)19-13-9-8-10-14-19/h8-10,13-14,16H,6-7,11-12,15H2,1-5H3,(H,22,23,24)/t16-/m1/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)=47.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.515 g/mol  logS: -5.02216  SlogP: 4.68284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104654  Sterimol/B1: 3.04637  Sterimol/B2: 4.3575  Sterimol/B3: 6.26888
  Sterimol/B4: 6.28204  Sterimol/L: 18.5329 
 
 Surface and Volume Properties
  Accessible surface: 691.185  Positive charged surface: 494.974  Negative charged surface: 194.622  Volume: 376.125
  Hydrophobic surface: 591.404  Hydrophilic surface: 99.781
 
 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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02335344
NCID-ZINC01706939