MMsINC Database Search


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MMsINC code: MMs00887511

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCC(OCC)=O

InChI:

InChI=1/C21H20N2O4/c1-3-27-20(24)13-22-21(25)17-12-19(14-7-6-8-15(11-14)26-2)23-18-10-5-4-9-16(17)18/h4-12H,3,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.5 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.30049	SlogP: 3.2033	Reactive groups: 1

Topological Properties
Globularity: 0.00752726	Sterimol/B1: 2.48068	Sterimol/B2: 2.54943	Sterimol/B3: 3.465
Sterimol/B4: 10.0147	Sterimol/L: 18.8838

Surface and Volume Properties
Accessible surface: 646.64	Positive charged surface: 415.442	Negative charged surface: 221.106	Volume: 346.5
Hydrophobic surface: 513.41	Hydrophilic surface: 133.23

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.