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


NCID-ZINC05733253

 MMsINC code: MMs02492006
Type: Tautomer
Formula: C20H27N3
SMILES:   [nH]1c2C3N(CCc2c2c1cccc2)C(N1C3CCCC1)C(C)C
InChI:   InChI=1/C20H27N3/c1-13(2)20-22-11-6-5-9-17(22)19-18-15(10-12-23(19)20)14-7-3-4-8-16(14)21-18/h3-4,7-8,13,17,19-21H,5-6,9-12H2,1-2H3/t17-,19-,20-/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)=91.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.457 g/mol  logS: -3.29538  SlogP: 4.01277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137502  Sterimol/B1: 2.30888  Sterimol/B2: 3.51247  Sterimol/B3: 5.7555
  Sterimol/B4: 7.57008  Sterimol/L: 13.4126 
 
 Surface and Volume Properties
  Accessible surface: 538.843  Positive charged surface: 388.724  Negative charged surface: 144.473  Volume: 323.25
  Hydrophobic surface: 489.346  Hydrophilic surface: 49.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02492005
NCID-ZINC05733253