MMsINC Database Search


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MMsINC code: MMs03160601

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(c1cc(ccc1)C)c1cc2cc([nH]c2cc1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C24H22N2O3/c1-16-4-3-5-20(12-16)29-21-10-11-22-18(13-21)14-23(26-22)24(27)25-15-17-6-8-19(28-2)9-7-17/h3-14,26H,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0471 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.04874	SlogP: 5.47362	Reactive groups: 0

Topological Properties
Globularity: 0.0402326	Sterimol/B1: 3.5664	Sterimol/B2: 3.9571	Sterimol/B3: 4.20414
Sterimol/B4: 5.3401	Sterimol/L: 22.8629

Surface and Volume Properties
Accessible surface: 713.184	Positive charged surface: 435.79	Negative charged surface: 271.786	Volume: 381
Hydrophobic surface: 625.066	Hydrophilic surface: 88.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.