MMsINC Database Search


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

MMsINC code: MMs02020827

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)CC(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C20H22N2O2/c1-3-24-18-7-4-15(5-8-18)12-20(23)21-13-16-6-9-19-17(11-16)10-14(2)22-19/h4-11,22H,3,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0898 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.34126	SlogP: 4.00029	Reactive groups: 0

Topological Properties
Globularity: 0.0222576	Sterimol/B1: 2.6559	Sterimol/B2: 3.27005	Sterimol/B3: 3.94755
Sterimol/B4: 5.16463	Sterimol/L: 21.8025

Surface and Volume Properties
Accessible surface: 649.563	Positive charged surface: 422.717	Negative charged surface: 220.87	Volume: 327.75
Hydrophobic surface: 539.315	Hydrophilic surface: 110.248

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.