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


PUBCHEM-ZINC05735701

 MMsINC code: MMs03365619
Type: Neutral
Formula: C25H34N2O2
SMILES:   O(C(C(=O)NCCCCN1C(CCCC1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H34N2O2/c1-20-12-11-13-21(2)27(20)19-10-9-18-26-25(28)24(22-14-5-3-6-15-22)29-23-16-7-4-8-17-23/h3-8,14-17,20-21,24H,9-13,18-19H2,1-2H3,(H,26,28)/t20-,21-,24-/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)=100.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -5.08573  SlogP: 5.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463661  Sterimol/B1: 2.54959  Sterimol/B2: 2.94213  Sterimol/B3: 5.12714
  Sterimol/B4: 8.19785  Sterimol/L: 20.8228 
 
 Surface and Volume Properties
  Accessible surface: 736.761  Positive charged surface: 494.356  Negative charged surface: 242.404  Volume: 419
  Hydrophobic surface: 660.413  Hydrophilic surface: 76.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03365620
PUBCHEM-ZINC05735701