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


NIH-ZINC02941115

 MMsINC code: MMs02525098
Type: Neutral
Formula: C19H29N3O2
SMILES:   O=C1N(CCc2ccccc2)C(CC1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C19H29N3O2/c1-3-21(4-2)15-13-20-19(24)17-10-11-18(23)22(17)14-12-16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3,(H,20,24)/t17-/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)=66.3251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -2.4439  SlogP: 1.67807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408443  Sterimol/B1: 2.51805  Sterimol/B2: 3.35367  Sterimol/B3: 3.98281
  Sterimol/B4: 9.41811  Sterimol/L: 17.2597 
 
 Surface and Volume Properties
  Accessible surface: 653.006  Positive charged surface: 451.251  Negative charged surface: 201.755  Volume: 348.75
  Hydrophobic surface: 538.671  Hydrophilic surface: 114.335
 
 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


MMs02525099
NIH-ZINC02941115