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


ENAMINE-ZINC05703747

 MMsINC code: MMs01636188
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29N3O2/c31-26(24-14-8-3-9-15-24)28-25(20-22-10-4-1-5-11-22)27(32)30-18-16-29(17-19-30)21-23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,28,31)/t25-/m1/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)=138.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.24159  SlogP: 3.63847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659768  Sterimol/B1: 2.41212  Sterimol/B2: 2.96207  Sterimol/B3: 4.75429
  Sterimol/B4: 9.12837  Sterimol/L: 19.4572 
 
 Surface and Volume Properties
  Accessible surface: 725.096  Positive charged surface: 452.49  Negative charged surface: 272.606  Volume: 434.875
  Hydrophobic surface: 667.719  Hydrophilic surface: 57.377
 
 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


MMs01636189
ENAMINE-ZINC05703747