MMsINC Database Search


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MMsINC code: MMs02006734

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1c2C=C(CCNC(=O)Cc3ccccc3)C(=O)Nc2c(OC)cc1

InChI:

InChI=1/C21H22N2O4/c1-26-17-8-9-18(27-2)20-16(17)13-15(21(25)23-20)10-11-22-19(24)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6042 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.2094	SlogP: 2.78827	Reactive groups: 0

Topological Properties
Globularity: 0.0590146	Sterimol/B1: 2.45437	Sterimol/B2: 3.92528	Sterimol/B3: 4.30486
Sterimol/B4: 8.92724	Sterimol/L: 19.1398

Surface and Volume Properties
Accessible surface: 664.838	Positive charged surface: 474.874	Negative charged surface: 189.964	Volume: 353.5
Hydrophobic surface: 551.114	Hydrophilic surface: 113.724

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.