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


CHEMDIV-ZINC02966705

 MMsINC code: MMs00899520
Type: Neutral
Formula: C20H35N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CCC(CC1)C)C1CCCCC1
InChI:   InChI=1/C20H35N3O2/c1-16-10-14-22(15-11-16)13-5-12-21-20(25)18-8-9-19(24)23(18)17-6-3-2-4-7-17/h16-18H,2-15H2,1H3,(H,21,25)/t18-/m1/s1

Download   format file 
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)=39.7907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.519 g/mol  logS: -2.90239  SlogP: 2.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499896  Sterimol/B1: 2.90913  Sterimol/B2: 4.34997  Sterimol/B3: 4.89273
  Sterimol/B4: 5.60072  Sterimol/L: 19.9954 
 
 Surface and Volume Properties
  Accessible surface: 661.5  Positive charged surface: 535.629  Negative charged surface: 125.871  Volume: 372.5
  Hydrophobic surface: 584.302  Hydrophilic surface: 77.198
 
 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


MMs00899521
CHEMDIV-ZINC02966705