MMsINC Database Search


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MMsINC code: MMs03474445

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

Oc1cc(ccc1)-c1c(C(=O)N)c(n(Cc2ccccc2)c1CCC)C

InChI:

InChI=1/C22H24N2O2/c1-3-8-19-21(17-11-7-12-18(25)13-17)20(22(23)26)15(2)24(19)14-16-9-5-4-6-10-16/h4-7,9-13,25H,3,8,14H2,1-2H3,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4482 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.15033	SlogP: 4.53519	Reactive groups: 0

Topological Properties
Globularity: 0.234435	Sterimol/B1: 2.10768	Sterimol/B2: 3.74466	Sterimol/B3: 5.32148
Sterimol/B4: 10.2751	Sterimol/L: 14.4886

Surface and Volume Properties
Accessible surface: 608.208	Positive charged surface: 368.644	Negative charged surface: 239.563	Volume: 356.625
Hydrophobic surface: 432.008	Hydrophilic surface: 176.2

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: no related molecules available.