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


CHEMDIV-ZINC05182491

 MMsINC code: MMs00994093
Type: Ionized
Formula: C25H31N2O3+
SMILES:   o1c2c(c(C(=O)Nc3c(cccc3CC)CC)c1C)c(C[NH+]1CCCC1)c(O)cc2
InChI:   InChI=1/C25H30N2O3/c1-4-17-9-8-10-18(5-2)24(17)26-25(29)22-16(3)30-21-12-11-20(28)19(23(21)22)15-27-13-6-7-14-27/h8-12,28H,4-7,13-15H2,1-3H3,(H,26,29)/p+1

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)=50.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -6.50246  SlogP: 4.26896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216846  Sterimol/B1: 3.28537  Sterimol/B2: 3.69823  Sterimol/B3: 6.28149
  Sterimol/B4: 8.52406  Sterimol/L: 15.0458 
 
 Surface and Volume Properties
  Accessible surface: 659.111  Positive charged surface: 453.475  Negative charged surface: 202.01  Volume: 415.75
  Hydrophobic surface: 561.125  Hydrophilic surface: 97.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00994092
CHEMDIV-ZINC05182491