MMsINC Database Search


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MMsINC code: MMs01626694

Type: Tautomer
Formula: C₂₀H₂₄N₂O₃

SMILES:

O1CCN(CC1)CCNC(=O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H24N2O3/c23-20(21-10-11-22-12-14-24-15-13-22)16-25-19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9H,10-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.17 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.22358	SlogP: 2.1808	Reactive groups: 0

Topological Properties
Globularity: 0.0110037	Sterimol/B1: 3.09713	Sterimol/B2: 3.14883	Sterimol/B3: 3.50346
Sterimol/B4: 5.15238	Sterimol/L: 22.3877

Surface and Volume Properties
Accessible surface: 651.227	Positive charged surface: 436.762	Negative charged surface: 203.393	Volume: 341.25
Hydrophobic surface: 575.237	Hydrophilic surface: 75.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01626693
ENAMINE-ZINC05603126