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


PUBCHEM-ZINC06792207

 MMsINC code: MMs03860593
Type: Ionized
Formula: C14H21N2O+
SMILES:   O(C)c1cc2N(C3C(CC[NH2+]C3C)c2cc1)C
InChI:   InChI=1/C14H20N2O/c1-9-14-12(6-7-15-9)11-5-4-10(17-3)8-13(11)16(14)2/h4-5,8-9,12,14-15H,6-7H2,1-3H3/p+1/t9-,12+,14+/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)=71.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -1.84147  SlogP: 0.9528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869869  Sterimol/B1: 2.9777  Sterimol/B2: 3.19364  Sterimol/B3: 3.80561
  Sterimol/B4: 5.92178  Sterimol/L: 14.0402 
 
 Surface and Volume Properties
  Accessible surface: 454.511  Positive charged surface: 379.499  Negative charged surface: 75.0115  Volume: 247
  Hydrophobic surface: 394.536  Hydrophilic surface: 59.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03860592
PUBCHEM-ZINC06792207