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


COMGENEX-ZINC04720387

 MMsINC code: MMs01155526
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NC1CCCCC1)CC(c1ccccc1C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H29N3O/c1-17-9-6-7-13-20(17)21(15-23(28)26-19-11-4-3-5-12-19)22-16-25-24-18(2)10-8-14-27(22)24/h6-10,13-14,16,19,21H,3-5,11-12,15H2,1-2H3,(H,26,28)/t21-/m0/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)=80.8361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -4.46263  SlogP: 5.05002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123127  Sterimol/B1: 2.22493  Sterimol/B2: 5.28933  Sterimol/B3: 6.34873
  Sterimol/B4: 6.81013  Sterimol/L: 18.0633 
 
 Surface and Volume Properties
  Accessible surface: 674.815  Positive charged surface: 463.028  Negative charged surface: 211.787  Volume: 387.875
  Hydrophobic surface: 637.888  Hydrophilic surface: 36.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.