MMsINC Database Search


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MMsINC code: MMs00669678

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1cccc1CNC(=O)c1cc(nc2c1cc(cc2C)C)-c1cc(OC)ccc1

InChI:

InChI=1/C24H22N2O3/c1-15-10-16(2)23-20(11-15)21(24(27)25-14-19-8-5-9-29-19)13-22(26-23)17-6-4-7-18(12-17)28-3/h4-13H,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.094 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.71897	SlogP: 5.31664	Reactive groups: 0

Topological Properties
Globularity: 0.0254468	Sterimol/B1: 2.2883	Sterimol/B2: 3.18287	Sterimol/B3: 3.46371
Sterimol/B4: 12.4305	Sterimol/L: 16.4412

Surface and Volume Properties
Accessible surface: 691.658	Positive charged surface: 404.628	Negative charged surface: 276.165	Volume: 377.875
Hydrophobic surface: 613.429	Hydrophilic surface: 78.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.