MMsINC Database Search


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

MMsINC code: MMs00873013

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

Oc1c2c(c3n(CCCC)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C20H23NO3/c1-4-6-11-21-13(3)18(20(23)24-5-2)16-12-17(22)14-9-7-8-10-15(14)19(16)21/h7-10,12,22H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.89 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.15125	SlogP: 5.05172	Reactive groups: 0

Topological Properties
Globularity: 0.103494	Sterimol/B1: 2.11217	Sterimol/B2: 2.14633	Sterimol/B3: 5.46484
Sterimol/B4: 9.80168	Sterimol/L: 14.8658

Surface and Volume Properties
Accessible surface: 600.376	Positive charged surface: 375.49	Negative charged surface: 210.396	Volume: 331.5
Hydrophobic surface: 468.487	Hydrophilic surface: 131.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.