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


NCID-ZINC01712576

 MMsINC code: MMs02339282
Type: Neutral
Formula: C20H25NO3
SMILES:   O(C)c1ccccc1C(N1CCCC1)C(O)c1ccccc1OC
InChI:   InChI=1/C20H25NO3/c1-23-17-11-5-3-9-15(17)19(21-13-7-8-14-21)20(22)16-10-4-6-12-18(16)24-2/h3-6,9-12,19-20,22H,7-8,13-14H2,1-2H3/t19-,20+/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)=115.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.47483  SlogP: 3.7653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204144  Sterimol/B1: 2.32637  Sterimol/B2: 5.38275  Sterimol/B3: 6.16535
  Sterimol/B4: 7.18788  Sterimol/L: 13.2362 
 
 Surface and Volume Properties
  Accessible surface: 539.014  Positive charged surface: 414.706  Negative charged surface: 124.308  Volume: 331.125
  Hydrophobic surface: 509.742  Hydrophilic surface: 29.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02339283
NCID-ZINC01712576