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MMsINC code: MMs00831845

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

OC(=O)c1c2CC(CCc2nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C20H17NO2/c22-20(23)19-15-8-4-5-9-17(15)21-18-11-10-14(12-16(18)19)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0288 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -4.53379	SlogP: 4.20544	Reactive groups: 0

Topological Properties
Globularity: 0.0644949	Sterimol/B1: 3.51234	Sterimol/B2: 3.86126	Sterimol/B3: 4.64415
Sterimol/B4: 5.37031	Sterimol/L: 16.356

Surface and Volume Properties
Accessible surface: 539.001	Positive charged surface: 306.848	Negative charged surface: 226.68	Volume: 294.625
Hydrophobic surface: 441.611	Hydrophilic surface: 97.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00831846
CHEMDIV-ZINC00089203