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


CHEMDIV-ZINC00216307

 MMsINC code: MMs00841914
Type: Neutral
Formula: C21H23N3O2
SMILES:   O1CCCC1CNC(=O)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C21H23N3O2/c1-14-5-3-6-17(11-14)24-15(2)23-19-12-16(8-9-20(19)24)21(25)22-13-18-7-4-10-26-18/h3,5-6,8-9,11-12,18H,4,7,10,13H2,1-2H3,(H,22,25)/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)=90.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.82981  SlogP: 3.55114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439162  Sterimol/B1: 2.15187  Sterimol/B2: 2.41852  Sterimol/B3: 5.82717
  Sterimol/B4: 7.38194  Sterimol/L: 18.9637 
 
 Surface and Volume Properties
  Accessible surface: 645.471  Positive charged surface: 426.278  Negative charged surface: 219.193  Volume: 352
  Hydrophobic surface: 567.218  Hydrophilic surface: 78.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.