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


COMGENEX-ZINC06690498

 MMsINC code: MMs01185910
Type: Ionized
Formula: C18H25N4O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)NC(C)C
InChI:   InChI=1/C18H26N4O3/c1-5-12(4)22-15-7-6-13(17(23)24)10-14(15)21-16(22)8-9-19-18(25)20-11(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,23,24)(H2,19,20,25)/p-1/t12-/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)=1.24391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.31969  SlogP: 1.71637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612007  Sterimol/B1: 2.20847  Sterimol/B2: 2.51737  Sterimol/B3: 4.58417
  Sterimol/B4: 8.29288  Sterimol/L: 18.7054 
 
 Surface and Volume Properties
  Accessible surface: 630.275  Positive charged surface: 409.729  Negative charged surface: 220.545  Volume: 345.625
  Hydrophobic surface: 392.939  Hydrophilic surface: 237.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01185909
COMGENEX-ZINC06690498