MMsINC Database Search


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MMsINC code: MMs01560824

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C22H20N2O4/c1-27-16-10-6-14(7-11-16)20-12-18(17-4-2-3-5-19(17)24-20)22(26)28-13-21(25)23-15-8-9-15/h2-7,10-12,15H,8-9,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.099 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.52566	SlogP: 3.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0129942	Sterimol/B1: 2.40035	Sterimol/B2: 2.57065	Sterimol/B3: 2.95991
Sterimol/B4: 13.5557	Sterimol/L: 17.0033

Surface and Volume Properties
Accessible surface: 689.282	Positive charged surface: 426.222	Negative charged surface: 250.556	Volume: 361.5
Hydrophobic surface: 532.8	Hydrophilic surface: 156.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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.