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


CHEMDIV-ZINC02957249

 MMsINC code: MMs00898124
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1N2C(=Nc3c1cccc3)C(=CC=C2)C(=O)N1CC(N(CC1)c1ccc(cc1)C)C
InChI:   InChI=1/C25H24N4O2/c1-17-9-11-19(12-10-17)28-15-14-27(16-18(28)2)24(30)21-7-5-13-29-23(21)26-22-8-4-3-6-20(22)25(29)31/h3-13,18H,14-16H2,1-2H3/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)=161.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.76058  SlogP: 3.67182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111701  Sterimol/B1: 2.51063  Sterimol/B2: 3.80002  Sterimol/B3: 5.828
  Sterimol/B4: 8.03214  Sterimol/L: 16.4778 
 
 Surface and Volume Properties
  Accessible surface: 678.602  Positive charged surface: 415.386  Negative charged surface: 263.216  Volume: 400.875
  Hydrophobic surface: 581.347  Hydrophilic surface: 97.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.