MMsINC Database Search


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MMsINC code: MMs00518118

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.957 kcal/mol

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

Topological Properties
Globularity: 0.269433	Sterimol/B1: 2.02442	Sterimol/B2: 2.09438	Sterimol/B3: 7.41676
Sterimol/B4: 9.78303	Sterimol/L: 15.9436

Surface and Volume Properties
Accessible surface: 665.234	Positive charged surface: 440.635	Negative charged surface: 224.599	Volume: 380.75
Hydrophobic surface: 592.219	Hydrophilic surface: 73.015

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.