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


COMGENEX-ZINC06774233

 MMsINC code: MMs01206253
Type: Neutral
Formula: C23H29N3O4
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCN(CC2)C(=O)C1CC1)C(=O)NC1CC1
InChI:   InChI=1/C23H29N3O4/c1-15-3-2-4-17(13-15)22(29)26-19(20(27)24-18-7-8-18)14-30-23(26)9-11-25(12-10-23)21(28)16-5-6-16/h2-4,13,16,18-19H,5-12,14H2,1H3,(H,24,27)/t19-/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)=226.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -3.89915  SlogP: 1.84332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107748  Sterimol/B1: 2.1624  Sterimol/B2: 3.91892  Sterimol/B3: 4.20487
  Sterimol/B4: 10.1  Sterimol/L: 16.8354 
 
 Surface and Volume Properties
  Accessible surface: 653.435  Positive charged surface: 452.28  Negative charged surface: 201.155  Volume: 397.375
  Hydrophobic surface: 515.884  Hydrophilic surface: 137.551
 
 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: no related molecules available.