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


FDA-ZINC00018635

 MMsINC code: MMs01725026
Type: Ionized
Formula: C14H18N3O+
SMILES:   O=C(N)c1cc2c3CC([NH2+]C)CCc3[nH]c2cc1
InChI:   InChI=1/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/p+1/t9-/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)=31.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.318 g/mol  logS: -2.24304  SlogP: 0.31724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280932  Sterimol/B1: 2.57017  Sterimol/B2: 3.26087  Sterimol/B3: 3.45112
  Sterimol/B4: 5.94309  Sterimol/L: 14.7645 
 
 Surface and Volume Properties
  Accessible surface: 474.836  Positive charged surface: 357.21  Negative charged surface: 112.54  Volume: 246
  Hydrophobic surface: 287.004  Hydrophilic surface: 187.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01725025
FDA-ZINC00018635