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


FDA-ZINC01271441

 MMsINC code: MMs01725422
Type: Neutral
Formula: C19H25N5O4
SMILES:   O1CCCC1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1
InChI:   InChI=1/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/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)=140.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -3.70691  SlogP: 1.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747947  Sterimol/B1: 2.95573  Sterimol/B2: 4.13815  Sterimol/B3: 5.76443
  Sterimol/B4: 7.1223  Sterimol/L: 18.9594 
 
 Surface and Volume Properties
  Accessible surface: 648.984  Positive charged surface: 532.735  Negative charged surface: 110.714  Volume: 361.125
  Hydrophobic surface: 482.093  Hydrophilic surface: 166.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.