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MMsINC code: MMs01013048

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

OC(=O)c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1

InChI:

InChI=1/C21H19NO2/c23-21(24)16-10-12-18(13-11-16)22-19-9-5-4-8-17(19)14-20(22)15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.595 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -4.99936	SlogP: 4.72124	Reactive groups: 0

Topological Properties
Globularity: 0.0849249	Sterimol/B1: 3.00157	Sterimol/B2: 3.09369	Sterimol/B3: 3.87342
Sterimol/B4: 9.70891	Sterimol/L: 13.7287

Surface and Volume Properties
Accessible surface: 559.947	Positive charged surface: 356.113	Negative charged surface: 203.834	Volume: 315.875
Hydrophobic surface: 454.846	Hydrophilic surface: 105.101

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

MMs01013049
CHEMDIV-ZINC06750269