Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC04900324
MMsINC code: MMs02414870
Type:
Ionized
Formula:
C
2
4
H
3
6
NO
2
+
SMILES:
OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C[NH+]1CCCCC1
InChI:
InChI=1/C24H35NO2/c1-23-11-9-20-19-8-6-18(26)15-17(19)5-7-21(20)22(23)10-12-24(23,27)16-25-13-3-2-4-14-25/h6,8,15,20-22,26-27H,2-5,7,9-14,16H2,1H3/p+1/t20-,21-,22-,23-,24-/m0/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
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)=105.135 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 370.557 g/mol
logS: -4.84604
SlogP: 3.04817
Reactive groups: 0
Topological Properties
Globularity: 0.0927523
Sterimol/B1: 2.3088
Sterimol/B2: 4.13034
Sterimol/B3: 5.41579
Sterimol/B4: 6.13205
Sterimol/L: 17.313
Surface and Volume Properties
Accessible surface: 609.947
Positive charged surface: 470.746
Negative charged surface: 139.201
Volume: 392.25
Hydrophobic surface: 513.411
Hydrophilic surface: 96.536
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 1
Chiral centers: 5
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:
MMs02414869
NCID-ZINC04900324