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


COMGENEX-ZINC06722657

 MMsINC code: MMs01193309
Type: Neutral
Formula: C24H35N5O2
SMILES:   O=C(Nc1cc(CN(C(C)c2ccccc2)C(=O)NC(C)C)c(N(C)C)cc1)NCC
InChI:   InChI=1/C24H35N5O2/c1-7-25-23(30)27-21-13-14-22(28(5)6)20(15-21)16-29(24(31)26-17(2)3)18(4)19-11-9-8-10-12-19/h8-15,17-18H,7,16H2,1-6H3,(H,26,31)(H2,25,27,30)/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)=129.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -4.3137  SlogP: 4.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143881  Sterimol/B1: 4.22241  Sterimol/B2: 5.32617  Sterimol/B3: 5.34492
  Sterimol/B4: 6.82123  Sterimol/L: 18.7149 
 
 Surface and Volume Properties
  Accessible surface: 683.5  Positive charged surface: 516.941  Negative charged surface: 166.559  Volume: 435
  Hydrophobic surface: 528.073  Hydrophilic surface: 155.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.