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


IFLAB-ZINC04315322

 MMsINC code: MMs02039428
Type: Ionized
Formula: C21H24N5O2+
SMILES:   O=C(N)c1ccc(NC(=O)C[NH+]2CC(CCC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C21H23N5O2/c22-20(28)14-7-9-16(10-8-14)23-19(27)13-26-11-3-4-15(12-26)21-24-17-5-1-2-6-18(17)25-21/h1-2,5-10,15H,3-4,11-13H2,(H2,22,28)(H,23,27)(H,24,25)/p+1/t15-/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)=61.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -4.22042  SlogP: 1.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465967  Sterimol/B1: 2.47271  Sterimol/B2: 3.3519  Sterimol/B3: 5.3002
  Sterimol/B4: 5.89258  Sterimol/L: 22.1458 
 
 Surface and Volume Properties
  Accessible surface: 673.285  Positive charged surface: 448.751  Negative charged surface: 224.534  Volume: 368.5
  Hydrophobic surface: 476.357  Hydrophilic surface: 196.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02039427
IFLAB-ZINC04315322