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


CHEMBRIDGE-ZINC02086707

 MMsINC code: MMs00702059
Type: Neutral
Formula: C30H31N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)Cc2c3c(ccc2)cccc3)c2c1cccc2)CC
InChI:   InChI=1/C30H31N3/c1-2-33-29-13-6-5-12-27(29)28-20-23(14-15-30(28)33)21-31-16-18-32(19-17-31)22-25-10-7-9-24-8-3-4-11-26(24)25/h3-15,20H,2,16-19,21-22H2,1H3

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)=124.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.599 g/mol  logS: -7.30664  SlogP: 7.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10204  Sterimol/B1: 2.17443  Sterimol/B2: 5.30898  Sterimol/B3: 6.24936
  Sterimol/B4: 6.34405  Sterimol/L: 18.3486 
 
 Surface and Volume Properties
  Accessible surface: 748.629  Positive charged surface: 481.454  Negative charged surface: 248.998  Volume: 454.625
  Hydrophobic surface: 712.172  Hydrophilic surface: 36.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00702060
CHEMBRIDGE-ZINC02086707