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


NCID-ZINC01621076

 MMsINC code: MMs02269032
Type: Neutral
Formula: C20H31N3O
SMILES:   O(C)c1cc2c(ncc(C)c2NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C20H31N3O/c1-6-23(7-2)12-8-9-16(4)22-20-15(3)14-21-19-11-10-17(24-5)13-18(19)20/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,21,22)/t16-/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)=124.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.488 g/mol  logS: -3.26379  SlogP: 4.47422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637254  Sterimol/B1: 4.18594  Sterimol/B2: 4.18774  Sterimol/B3: 4.27074
  Sterimol/B4: 6.34899  Sterimol/L: 17.0563 
 
 Surface and Volume Properties
  Accessible surface: 631.647  Positive charged surface: 484.596  Negative charged surface: 144.34  Volume: 357.25
  Hydrophobic surface: 524.385  Hydrophilic surface: 107.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02269033
NCID-ZINC01621076