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


OTAVA-ZINC05010572

 MMsINC code: MMs02586826
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O1C(C[NH+](CC1C)Cc1c2c(oc(C)c2C(=O)Nc2ccccc2C)ccc1O)C
InChI:   InChI=1/C24H28N2O4/c1-14-7-5-6-8-19(14)25-24(28)22-17(4)30-21-10-9-20(27)18(23(21)22)13-26-11-15(2)29-16(3)12-26/h5-10,15-16,27H,11-13H2,1-4H3,(H,25,28)/p+1/t15-,16+

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)=68.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -5.70507  SlogP: 3.46604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137613  Sterimol/B1: 2.65343  Sterimol/B2: 5.98368  Sterimol/B3: 6.19516
  Sterimol/B4: 7.28727  Sterimol/L: 15.5635 
 
 Surface and Volume Properties
  Accessible surface: 697.083  Positive charged surface: 463.616  Negative charged surface: 230.116  Volume: 407.625
  Hydrophobic surface: 583.401  Hydrophilic surface: 113.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02586825
OTAVA-ZINC05010572