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


PUBCHEM-ZINC03740661

 MMsINC code: MMs03066447
Type: Ionized
Formula: C23H29N4+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1nc3c(n1C)cccc3)c(ccc2)C(C)C
InChI:   InChI=1/C23H28N4/c1-15(2)16-10-8-11-17-18(9-6-7-14-24)22(26-21(16)17)23-25-19-12-4-5-13-20(19)27(23)3/h4-5,8,10-13,15,26H,6-7,9,14,24H2,1-3H3/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)=42.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.513 g/mol  logS: -5.9394  SlogP: 4.76877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901977  Sterimol/B1: 2.28895  Sterimol/B2: 5.24571  Sterimol/B3: 6.39209
  Sterimol/B4: 6.79405  Sterimol/L: 15.1106 
 
 Surface and Volume Properties
  Accessible surface: 684.492  Positive charged surface: 493.434  Negative charged surface: 186.429  Volume: 386.75
  Hydrophobic surface: 547.312  Hydrophilic surface: 137.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03066446
PUBCHEM-ZINC03740661