MMsINC Database Search


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MMsINC code: MMs00679741

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3cc(ccc3)C)ccc1)cc(cc2C)C

InChI:

InChI=1/C24H22N2O3/c1-15-6-4-9-20(11-15)28-14-22(27)25-19-8-5-7-18(13-19)24-26-21-12-16(2)10-17(3)23(21)29-24/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)=107.76 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.85567	SlogP: 5.43756	Reactive groups: 0

Topological Properties
Globularity: 0.0150756	Sterimol/B1: 2.49196	Sterimol/B2: 2.99845	Sterimol/B3: 3.80074
Sterimol/B4: 10.2795	Sterimol/L: 20.0277

Surface and Volume Properties
Accessible surface: 715.618	Positive charged surface: 436.604	Negative charged surface: 279.014	Volume: 378.75
Hydrophobic surface: 626.497	Hydrophilic surface: 89.121

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.