MMsINC Database Search


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MMsINC code: MMs01491178

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)N(CC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C21H22N2O4/c1-14-4-6-16(7-5-14)22-20(24)12-23(2)21(25)10-15-13-27-19-11-17(26-3)8-9-18(15)19/h4-9,11,13H,10,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.06 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.45255	SlogP: 3.38939	Reactive groups: 0

Topological Properties
Globularity: 0.0518888	Sterimol/B1: 3.37318	Sterimol/B2: 3.42708	Sterimol/B3: 3.78367
Sterimol/B4: 9.52402	Sterimol/L: 16.2462

Surface and Volume Properties
Accessible surface: 660.272	Positive charged surface: 443.046	Negative charged surface: 213.025	Volume: 357.75
Hydrophobic surface: 574.081	Hydrophilic surface: 86.191

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.