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


ENAMINE-ZINC03534393

 MMsINC code: MMs01495490
Type: Tautomer
Formula: C24H31N3O3
SMILES:   O(C)c1ccc(cc1)C(N(C)C)CNC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
InChI:   InChI=1/C24H31N3O3/c1-17-5-7-18(8-6-17)15-27-16-20(13-23(27)28)24(29)25-14-22(26(2)3)19-9-11-21(30-4)12-10-19/h5-12,20,22H,13-16H2,1-4H3,(H,25,29)/t20-,22+/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)=89.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -3.57492  SlogP: 3.13312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718867  Sterimol/B1: 2.36119  Sterimol/B2: 5.24987  Sterimol/B3: 6.33492
  Sterimol/B4: 7.52496  Sterimol/L: 19.0427 
 
 Surface and Volume Properties
  Accessible surface: 728.077  Positive charged surface: 542.908  Negative charged surface: 185.169  Volume: 419.125
  Hydrophobic surface: 638.529  Hydrophilic surface: 89.548
 
 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:  
   
Parent related molecule:


MMs01495489
ENAMINE-ZINC03534393