MMsINC Database Search


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MMsINC code: MMs02142925

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H19NO2/c1-2-22(19-9-5-7-15-6-3-4-8-18(15)19)21(23)17-10-11-20-16(14-17)12-13-24-20/h3-11,14H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.89 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.68822	SlogP: 4.44137	Reactive groups: 0

Topological Properties
Globularity: 0.34112	Sterimol/B1: 2.55312	Sterimol/B2: 4.21684	Sterimol/B3: 5.72146
Sterimol/B4: 8.07378	Sterimol/L: 13.1117

Surface and Volume Properties
Accessible surface: 539.075	Positive charged surface: 348.688	Negative charged surface: 185.779	Volume: 316.625
Hydrophobic surface: 478.668	Hydrophilic surface: 60.407

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.