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


KEYORGANICS-ZINC01391347

 MMsINC code: MMs02099882
Type: Ionized
Formula: C15H23N2O2+
SMILES:   O=C1N(CCC1)CC(O)C[NH2+]Cc1ccc(cc1)C
InChI:   InChI=1/C15H22N2O2/c1-12-4-6-13(7-5-12)9-16-10-14(18)11-17-8-2-3-15(17)19/h4-7,14,16,18H,2-3,8-11H2,1H3/p+1/t14-/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)=25.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -1.67148  SlogP: 0.30812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481393  Sterimol/B1: 2.80029  Sterimol/B2: 2.96263  Sterimol/B3: 3.96474
  Sterimol/B4: 5.30405  Sterimol/L: 17.7684 
 
 Surface and Volume Properties
  Accessible surface: 542.753  Positive charged surface: 398.12  Negative charged surface: 144.632  Volume: 274.75
  Hydrophobic surface: 465.373  Hydrophilic surface: 77.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02099881
KEYORGANICS-ZINC01391347