MMsINC Database Search


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MMsINC code: MMs00518119

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C1N(C(=O)C(Nc2ccccc2)=C1)c1ccccc1

InChI:

InChI=1/C24H22N2O3/c1-28-22-14-13-17(15-23(22)29-2)21-16-20(25-18-9-5-3-6-10-18)24(27)26(21)19-11-7-4-8-12-19/h3-16,21,25H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.056 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.66065	SlogP: 4.8832	Reactive groups: 0

Topological Properties
Globularity: 0.169227	Sterimol/B1: 1.99466	Sterimol/B2: 2.84312	Sterimol/B3: 7.54983
Sterimol/B4: 8.56901	Sterimol/L: 17.181

Surface and Volume Properties
Accessible surface: 665.953	Positive charged surface: 439.929	Negative charged surface: 226.024	Volume: 378
Hydrophobic surface: 599.199	Hydrophilic surface: 66.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.