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


CHEMDIV-ZINC06785493

 MMsINC code: MMs01023324
Type: Neutral
Formula: C18H26N4O2
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C18H26N4O2/c1-4-12(2)16-17(23)20-15-11-13(5-6-14(15)19-16)18(24)22-9-7-21(3)8-10-22/h5-6,11-12,16,19H,4,7-10H2,1-3H3,(H,20,23)/t12-,16+/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)=123.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -2.86511  SlogP: 1.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720713  Sterimol/B1: 2.83225  Sterimol/B2: 2.84614  Sterimol/B3: 5.21903
  Sterimol/B4: 5.4526  Sterimol/L: 17.8258 
 
 Surface and Volume Properties
  Accessible surface: 583.065  Positive charged surface: 444.623  Negative charged surface: 138.442  Volume: 330.25
  Hydrophobic surface: 426.697  Hydrophilic surface: 156.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01023325
CHEMDIV-ZINC06785493