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


CHEMBRIDGE-ZINC02130418

 MMsINC code: MMs00702856
Type: Ionized
Formula: C19H26N3O+
SMILES:   O=C(N)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C(C)C
InChI:   InChI=1/C19H25N3O/c1-12(2)13-6-7-16-15(10-13)14-4-3-5-17-19(14)22(16)9-8-21(17)11-18(20)23/h6-7,10,12,17H,3-5,8-9,11H2,1-2H3,(H2,20,23)/p+1/t17-/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)=50.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -4.08794  SlogP: 1.88777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532202  Sterimol/B1: 2.39645  Sterimol/B2: 4.12491  Sterimol/B3: 4.87092
  Sterimol/B4: 5.87623  Sterimol/L: 17.1716 
 
 Surface and Volume Properties
  Accessible surface: 569.201  Positive charged surface: 426.836  Negative charged surface: 137.175  Volume: 321.75
  Hydrophobic surface: 411.424  Hydrophilic surface: 157.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00702855
CHEMBRIDGE-ZINC02130418