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


APOLLO-ZINC02529104

 MMsINC code: MMs00052927
Type: Neutral
Formula: C12H17NO
SMILES:   O(C)c1ccc(cc1)CC1CCNC1
InChI:   InChI=1/C12H17NO/c1-14-12-4-2-10(3-5-12)8-11-6-7-13-9-11/h2-5,11,13H,6-9H2,1H3/t11-/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)=43.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.66417  SlogP: 1.84717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793638  Sterimol/B1: 2.80318  Sterimol/B2: 3.55546  Sterimol/B3: 3.86686
  Sterimol/B4: 4.10576  Sterimol/L: 14.2666 
 
 Surface and Volume Properties
  Accessible surface: 420.477  Positive charged surface: 328.374  Negative charged surface: 92.1026  Volume: 206.625
  Hydrophobic surface: 377.081  Hydrophilic surface: 43.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00052928
APOLLO-ZINC02529104