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MMsINC code: MMs00855327

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

OC(=O)CCc1n(CCc2ccccc2)c(cc1)-c1ccccc1

InChI:

InChI=1/C21H21NO2/c23-21(24)14-12-19-11-13-20(18-9-5-2-6-10-18)22(19)16-15-17-7-3-1-4-8-17/h1-11,13H,12,14-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0144 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -4.01237	SlogP: 4.68134	Reactive groups: 0

Topological Properties
Globularity: 0.0522956	Sterimol/B1: 2.53971	Sterimol/B2: 2.72501	Sterimol/B3: 3.30839
Sterimol/B4: 10.8999	Sterimol/L: 15.1213

Surface and Volume Properties
Accessible surface: 562.426	Positive charged surface: 303.851	Negative charged surface: 258.575	Volume: 325.875
Hydrophobic surface: 460.622	Hydrophilic surface: 101.804

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

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Ions/Tautomers related molecules

MMs00855328
CHEMDIV-ZINC00559579