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


CHEMDIV-ZINC04436010

 MMsINC code: MMs00935451
Type: Neutral
Formula: C21H29N3O5
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C21H29N3O5/c1-2-28-20(26)23-13-10-17(11-14-23)22-19(25)18-9-6-12-24(18)21(27)29-15-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,22,25)/t18-/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)=30.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.479 g/mol  logS: -3.24978  SlogP: 2.7911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421212  Sterimol/B1: 2.0452  Sterimol/B2: 2.77824  Sterimol/B3: 4.76922
  Sterimol/B4: 9.88737  Sterimol/L: 20.416 
 
 Surface and Volume Properties
  Accessible surface: 733.797  Positive charged surface: 538.168  Negative charged surface: 195.629  Volume: 392.875
  Hydrophobic surface: 618.04  Hydrophilic surface: 115.757
 
 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.