Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
PUBCHEM-ZINC03587693
MMsINC code: MMs03017604
Type:
Neutral
Formula:
C
2
1
H
2
9
N
3
O
2
SMILES:
o1c2c(nc1N1CCC(CC1)C(=O)NC1CCCC(C)C1C)cccc2
InChI:
InChI=1/C21H29N3O2/c1-14-6-5-8-17(15(14)2)22-20(25)16-10-12-24(13-11-16)21-23-18-7-3-4-9-19(18)26-21/h3-4,7,9,14-17H,5-6,8,10-13H2,1-2H3,(H,22,25)/t14-,15+,17+/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)=75.2264 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 355.482 g/mol
logS: -5.2136
SlogP: 3.9851
Reactive groups: 0
Topological Properties
Globularity: 0.0525402
Sterimol/B1: 2.39774
Sterimol/B2: 3.27522
Sterimol/B3: 4.99997
Sterimol/B4: 5.23563
Sterimol/L: 20.573
Surface and Volume Properties
Accessible surface: 639.555
Positive charged surface: 461.271
Negative charged surface: 178.284
Volume: 359.5
Hydrophobic surface: 526.964
Hydrophilic surface: 112.591
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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
: no related molecules available.