MMsINC Database Search


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

MMsINC code: MMs00880705

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)CNCCO

InChI:

InChI=1/C20H24N2O3/c1-25-18-8-6-15(7-9-18)20-12-16-4-2-3-5-19(16)22(20)14-17(24)13-21-10-11-23/h2-9,12,17,21,23-24H,10-11,13-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.968 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.37621	SlogP: 2.5261	Reactive groups: 0

Topological Properties
Globularity: 0.055721	Sterimol/B1: 2.53021	Sterimol/B2: 3.04243	Sterimol/B3: 3.43718
Sterimol/B4: 12.1184	Sterimol/L: 15.38

Surface and Volume Properties
Accessible surface: 614.033	Positive charged surface: 426.863	Negative charged surface: 181.968	Volume: 341.5
Hydrophobic surface: 503.987	Hydrophilic surface: 110.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00880706
CHEMDIV-ZINC02486866