MMsINC Database Search


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MMsINC code: MMs03635586

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)CCC)c1cc(ccc1C)C

InChI:

InChI=1/C22H25NO2/c1-4-7-21(24)19-15-23(20-9-6-5-8-18(19)20)12-13-25-22-14-16(2)10-11-17(22)3/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4896 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.07716	SlogP: 5.58634	Reactive groups: 0

Topological Properties
Globularity: 0.138996	Sterimol/B1: 2.11633	Sterimol/B2: 4.49997	Sterimol/B3: 5.18933
Sterimol/B4: 10.1641	Sterimol/L: 17.0086

Surface and Volume Properties
Accessible surface: 648.284	Positive charged surface: 412.264	Negative charged surface: 230.717	Volume: 352.75
Hydrophobic surface: 588.222	Hydrophilic surface: 60.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.