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


PUBCHEM-ZINC02002133

 MMsINC code: MMs02844086
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(CCN(C)C)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)NCC
InChI:   InChI=1/C22H29N3O3/c1-4-23-22(27)20(24-21(26)18-8-6-5-7-9-18)16-17-10-12-19(13-11-17)28-15-14-25(2)3/h5-13,20H,4,14-16H2,1-3H3,(H,23,27)(H,24,26)/t20-/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)=99.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -3.80843  SlogP: 2.10417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596483  Sterimol/B1: 2.13783  Sterimol/B2: 3.67934  Sterimol/B3: 3.70659
  Sterimol/B4: 12.1831  Sterimol/L: 18.6633 
 
 Surface and Volume Properties
  Accessible surface: 731.387  Positive charged surface: 512.694  Negative charged surface: 218.693  Volume: 393.125
  Hydrophobic surface: 637.656  Hydrophilic surface: 93.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02844087
PUBCHEM-ZINC02002133