MMsINC Database Search


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

MMsINC code: MMs02650570

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O1CCN(CC1)c1ccc(NCc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C19H24N2O3/c1-22-18-8-3-15(13-19(18)23-2)14-20-16-4-6-17(7-5-16)21-9-11-24-12-10-21/h3-8,13,20H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.012 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.26889	SlogP: 3.4189	Reactive groups: 0

Topological Properties
Globularity: 0.0512182	Sterimol/B1: 2.49914	Sterimol/B2: 3.40456	Sterimol/B3: 4.16652
Sterimol/B4: 7.10217	Sterimol/L: 19.3666

Surface and Volume Properties
Accessible surface: 622.034	Positive charged surface: 490.787	Negative charged surface: 131.247	Volume: 330
Hydrophobic surface: 560.798	Hydrophilic surface: 61.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.