MMsINC Database Search


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MMsINC code: MMs00903376

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)NCc1ccc(cc1)C(=O)NC1CCCC1

InChI:

InChI=1/C21H22N2O4/c24-20(16-9-10-18-19(11-16)27-13-26-18)22-12-14-5-7-15(8-6-14)21(25)23-17-3-1-2-4-17/h5-11,17H,1-4,12-13H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.396 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.35606	SlogP: 3.2841	Reactive groups: 0

Topological Properties
Globularity: 0.0366701	Sterimol/B1: 2.54089	Sterimol/B2: 2.88884	Sterimol/B3: 4.56278
Sterimol/B4: 6.397	Sterimol/L: 21.2175

Surface and Volume Properties
Accessible surface: 656.922	Positive charged surface: 427.431	Negative charged surface: 229.491	Volume: 350.875
Hydrophobic surface: 522.236	Hydrophilic surface: 134.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.