MMsINC Database Search


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

MMsINC code: MMs00280432

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1ccc(cc1)CCCC)cccc2

InChI:

InChI=1/C21H21NO2/c1-2-3-6-15-9-11-18(12-10-15)22-21(24)19-13-16-7-4-5-8-17(16)14-20(19)23/h4-5,7-14,23H,2-3,6H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6342 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.89038	SlogP: 5.14027	Reactive groups: 0

Topological Properties
Globularity: 0.0222061	Sterimol/B1: 2.46706	Sterimol/B2: 3.91702	Sterimol/B3: 4.50897
Sterimol/B4: 5.0251	Sterimol/L: 20.6302

Surface and Volume Properties
Accessible surface: 610.364	Positive charged surface: 368.641	Negative charged surface: 230.564	Volume: 325.625
Hydrophobic surface: 515.128	Hydrophilic surface: 95.236

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.