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


NIH-ZINC04103559

 MMsINC code: MMs02532048
Type: Neutral
Formula: C24H36N6O2
SMILES:   O=C1Nc2c(C=C1CN(C(C(C)C)c1nnnn1C(CC)(C)C)CCCO)cc(cc2)C
InChI:   InChI=1/C24H36N6O2/c1-7-24(5,6)30-22(26-27-28-30)21(16(2)3)29(11-8-12-31)15-19-14-18-13-17(4)9-10-20(18)25-23(19)32/h9-10,13-14,16,21,31H,7-8,11-12,15H2,1-6H3,(H,25,32)/t21-/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)=127.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.592 g/mol  logS: -3.95428  SlogP: 3.95082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162098  Sterimol/B1: 2.3169  Sterimol/B2: 3.97789  Sterimol/B3: 5.10669
  Sterimol/B4: 9.92867  Sterimol/L: 15.021 
 
 Surface and Volume Properties
  Accessible surface: 705.14  Positive charged surface: 433.606  Negative charged surface: 239.109  Volume: 441
  Hydrophobic surface: 491.247  Hydrophilic surface: 213.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02532049
NIH-ZINC04103559