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


CHEMBLOCK-ZINC04550602

 MMsINC code: MMs00556382
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2N3N(CCC3)C(C12)c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O2/c1-14-5-8-17(9-6-14)20-19-21(25-12-4-11-24(20)25)23(28)26(22(19)27)18-10-7-15(2)13-16(18)3/h5-10,13,19-21H,4,11-12H2,1-3H3/t19-,20+,21-/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)=171.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.58309  SlogP: 3.24296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970058  Sterimol/B1: 2.30872  Sterimol/B2: 3.7133  Sterimol/B3: 4.0973
  Sterimol/B4: 10.3759  Sterimol/L: 15.9354 
 
 Surface and Volume Properties
  Accessible surface: 631.516  Positive charged surface: 389.897  Negative charged surface: 241.619  Volume: 366.125
  Hydrophobic surface: 565.616  Hydrophilic surface: 65.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.