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


CHEMDIV-ZINC04669471

 MMsINC code: MMs00940837
Type: Neutral
Formula: C24H36N4O
SMILES:   O=C(NCCCN1CC(CC(C1)C)C)c1cc2ncn(c2cc1)C1CCCCC1
InChI:   InChI=1/C24H36N4O/c1-18-13-19(2)16-27(15-18)12-6-11-25-24(29)20-9-10-23-22(14-20)26-17-28(23)21-7-4-3-5-8-21/h9-10,14,17-19,21H,3-8,11-13,15-16H2,1-2H3,(H,25,29)/t18-,19-/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)=49.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.579 g/mol  logS: -4.57321  SlogP: 4.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356291  Sterimol/B1: 2.33742  Sterimol/B2: 2.40733  Sterimol/B3: 5.99617
  Sterimol/B4: 8.22277  Sterimol/L: 21.3176 
 
 Surface and Volume Properties
  Accessible surface: 736.671  Positive charged surface: 555.414  Negative charged surface: 181.256  Volume: 414.5
  Hydrophobic surface: 624.418  Hydrophilic surface: 112.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00940838
CHEMDIV-ZINC04669471