Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC04900324
MMsINC code: MMs02414869
Type:
Neutral
Formula:
C
2
4
H
3
5
NO
2
SMILES:
OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)CN1CCCCC1
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/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)=140.76 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 369.549 g/mol
logS: -4.87043
SlogP: 4.46527
Reactive groups: 0
Topological Properties
Globularity: 0.10364
Sterimol/B1: 2.42782
Sterimol/B2: 4.44509
Sterimol/B3: 5.14847
Sterimol/B4: 6.21533
Sterimol/L: 16.1638
Surface and Volume Properties
Accessible surface: 590.093
Positive charged surface: 447.979
Negative charged surface: 142.115
Volume: 380.75
Hydrophobic surface: 501.044
Hydrophilic surface: 89.049
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
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:
Ions/Tautomers related molecules
MMs02414870
NCID-ZINC04900324