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


ENAMINE-ZINC05062525

 MMsINC code: MMs01581169
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N1CCN(CC1)c1ncccc1)c1ccccc1
InChI:   InChI=1/C25H26N4O2/c30-24(21-11-5-2-6-12-21)27-22(19-20-9-3-1-4-10-20)25(31)29-17-15-28(16-18-29)23-13-7-8-14-26-23/h1-14,22H,15-19H2,(H,27,30)/t22-/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)=166.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.35067  SlogP: 2.77147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496853  Sterimol/B1: 2.35168  Sterimol/B2: 3.03076  Sterimol/B3: 4.23692
  Sterimol/B4: 8.85987  Sterimol/L: 19.9177 
 
 Surface and Volume Properties
  Accessible surface: 689.618  Positive charged surface: 446.128  Negative charged surface: 243.49  Volume: 408.125
  Hydrophobic surface: 620.558  Hydrophilic surface: 69.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.