MMsINC Database Search


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MMsINC code: MMs00895474

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)CCc1ccccc1

InChI:

InChI=1/C21H22N2O4/c24-20-11-17(13-23(20)9-8-15-4-2-1-3-5-15)21(25)22-12-16-6-7-18-19(10-16)27-14-26-18/h1-7,10,17H,8-9,11-14H2,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5556 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.1693	SlogP: 2.38907	Reactive groups: 0

Topological Properties
Globularity: 0.0272844	Sterimol/B1: 3.2692	Sterimol/B2: 3.56421	Sterimol/B3: 3.58178
Sterimol/B4: 4.59437	Sterimol/L: 22.2607

Surface and Volume Properties
Accessible surface: 664.995	Positive charged surface: 429.992	Negative charged surface: 235.003	Volume: 351.375
Hydrophobic surface: 524.067	Hydrophilic surface: 140.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.