MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01852620

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

o1c2c(nc(nc2NCCCCCC(O)=O)CC)c2c1cccc2

InChI:

InChI=1/C18H21N3O3/c1-2-14-20-16-12-8-5-6-9-13(12)24-17(16)18(21-14)19-11-7-3-4-10-15(22)23/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,22,23)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3672 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.3334	SlogP: 3.99527	Reactive groups: 0

Topological Properties
Globularity: 0.0169898	Sterimol/B1: 2.05029	Sterimol/B2: 2.56736	Sterimol/B3: 3.42327
Sterimol/B4: 9.96266	Sterimol/L: 20.0686

Surface and Volume Properties
Accessible surface: 629.478	Positive charged surface: 434.639	Negative charged surface: 189.296	Volume: 317.625
Hydrophobic surface: 445.625	Hydrophilic surface: 183.853

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01852621
IBS-ZINC02403160