MMsINC Database Search


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MMsINC code: MMs00864328

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OCC)ccc3)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C24H22N2O3/c1-4-28-19-7-5-6-17(13-19)23(27)25-20-14-18(10-9-16(20)3)24-26-21-12-15(2)8-11-22(21)29-24/h5-14H,4H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.666 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.68252	SlogP: 5.76264	Reactive groups: 0

Topological Properties
Globularity: 0.0111499	Sterimol/B1: 2.18441	Sterimol/B2: 2.55215	Sterimol/B3: 3.44895
Sterimol/B4: 11.1043	Sterimol/L: 20.0912

Surface and Volume Properties
Accessible surface: 704.257	Positive charged surface: 429.327	Negative charged surface: 274.931	Volume: 379.75
Hydrophobic surface: 605.153	Hydrophilic surface: 99.104

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.