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


ENAMINE-ZINC03440874

 MMsINC code: MMs01444013
Type: Neutral
Formula: C18H22FN5O
SMILES:   Fc1ccc(cc1)C(NC(=O)CN1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C18H22FN5O/c1-14(15-3-5-16(19)6-4-15)22-17(25)13-23-9-11-24(12-10-23)18-20-7-2-8-21-18/h2-8,14H,9-13H2,1H3,(H,22,25)/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)=114.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.406 g/mol  logS: -3.42628  SlogP: 1.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436054  Sterimol/B1: 2.25388  Sterimol/B2: 2.50555  Sterimol/B3: 4.66581
  Sterimol/B4: 6.31836  Sterimol/L: 20.2658 
 
 Surface and Volume Properties
  Accessible surface: 617.357  Positive charged surface: 444.982  Negative charged surface: 172.375  Volume: 330.375
  Hydrophobic surface: 529.539  Hydrophilic surface: 87.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01444014
ENAMINE-ZINC03440874