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


COMGENEX-ZINC06832954

 MMsINC code: MMs01212252
Type: Tautomer
Formula: C21H30ClN3O3
SMILES:   Clc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCCN(C)C
InChI:   InChI=1/C21H30ClN3O3/c1-15-8-10-21(11-9-15)25(20(27)16-6-4-5-7-17(16)22)18(14-28-21)19(26)23-12-13-24(2)3/h4-7,15,18H,8-14H2,1-3H3,(H,23,26)/t15-,18-,21+/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)=94.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.942 g/mol  logS: -4.56357  SlogP: 2.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117006  Sterimol/B1: 2.40672  Sterimol/B2: 4.57844  Sterimol/B3: 4.69855
  Sterimol/B4: 10.0561  Sterimol/L: 17.1429 
 
 Surface and Volume Properties
  Accessible surface: 671.446  Positive charged surface: 489.347  Negative charged surface: 182.098  Volume: 396.5
  Hydrophobic surface: 608.689  Hydrophilic surface: 62.757
 
 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:  
   
Parent related molecule:


MMs01212251
COMGENEX-ZINC06832954