MMsINC Database Search


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

MMsINC code: MMs03958840

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(c1cc(ccc1)C)c1cc2cc([nH]c2cc1)C(=O)N1CCCC1

InChI:

InChI=1/C20H20N2O2/c1-14-5-4-6-16(11-14)24-17-7-8-18-15(12-17)13-19(21-18)20(23)22-9-2-3-10-22/h4-8,11-13,21H,2-3,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7221 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.67685	SlogP: 4.50462	Reactive groups: 0

Topological Properties
Globularity: 0.0480142	Sterimol/B1: 3.60798	Sterimol/B2: 3.62006	Sterimol/B3: 3.65513
Sterimol/B4: 4.76143	Sterimol/L: 18.8703

Surface and Volume Properties
Accessible surface: 594.36	Positive charged surface: 372.039	Negative charged surface: 218.399	Volume: 316.875
Hydrophobic surface: 542.961	Hydrophilic surface: 51.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.