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


PUBCHEM-ZINC05888740

 MMsINC code: MMs03430544
Type: Neutral
Formula: C19H27N5O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CNCC1Cc2c(nc(nc2N)N)CC1
InChI:   InChI=1/C19H27N5O3/c1-25-15-7-12(8-16(26-2)17(15)27-3)10-22-9-11-4-5-14-13(6-11)18(20)24-19(21)23-14/h7-8,11,22H,4-6,9-10H2,1-3H3,(H4,20,21,23,24)/t11-/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)=53.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -2.9784  SlogP: 1.82784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873424  Sterimol/B1: 2.02465  Sterimol/B2: 2.18819  Sterimol/B3: 5.72149
  Sterimol/B4: 8.946  Sterimol/L: 18.7832 
 
 Surface and Volume Properties
  Accessible surface: 678.82  Positive charged surface: 577.069  Negative charged surface: 101.751  Volume: 363.5
  Hydrophobic surface: 468.718  Hydrophilic surface: 210.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03430545
PUBCHEM-ZINC05888740