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MMsINC code: MMs03068079

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

OC(=O)Cc1c2cc(ccc2[nH]c1-c1c2c(ccc1)cccc2)C(C)C

InChI:

InChI=1/C23H21NO2/c1-14(2)16-10-11-21-19(12-16)20(13-22(25)26)23(24-21)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,14,24H,13H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6502 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -7.48307	SlogP: 5.73857	Reactive groups: 0

Topological Properties
Globularity: 0.148361	Sterimol/B1: 3.52271	Sterimol/B2: 4.50032	Sterimol/B3: 5.9359
Sterimol/B4: 6.28733	Sterimol/L: 16.3337

Surface and Volume Properties
Accessible surface: 597.803	Positive charged surface: 363.58	Negative charged surface: 224.875	Volume: 343.875
Hydrophobic surface: 452.829	Hydrophilic surface: 144.974

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs03068080
PUBCHEM-ZINC03745893