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MMsINC code: MMs03068212

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

OC(=O)Cc1c2cc(ccc2[nH]c1-c1cc(ccc1C)C)C(CC)C

InChI:

InChI=1/C22H25NO2/c1-5-14(3)16-8-9-20-18(11-16)19(12-21(24)25)22(23-20)17-10-13(2)6-7-15(17)4/h6-11,14,23H,5,12H2,1-4H3,(H,24,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1194 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -7.06825	SlogP: 5.59231	Reactive groups: 0

Topological Properties
Globularity: 0.121813	Sterimol/B1: 3.34383	Sterimol/B2: 5.08825	Sterimol/B3: 5.38721
Sterimol/B4: 6.11029	Sterimol/L: 16.9518

Surface and Volume Properties
Accessible surface: 621.35	Positive charged surface: 392.77	Negative charged surface: 226.43	Volume: 347.75
Hydrophobic surface: 472.674	Hydrophilic surface: 148.676

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068213
PUBCHEM-ZINC03746108