MMsINC Database Search


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MMsINC code: MMs00986567

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C)c1ccc(OC)cc1CNC(=O)COC1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C22H24N2O5/c1-4-24-18-8-6-5-7-17(18)20(12-22(24)26)29-14-21(25)23-13-15-11-16(27-2)9-10-19(15)28-3/h5-12H,4,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3292 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.56405	SlogP: 3.0106	Reactive groups: 0

Topological Properties
Globularity: 0.073181	Sterimol/B1: 2.15961	Sterimol/B2: 5.17652	Sterimol/B3: 5.29909
Sterimol/B4: 7.93301	Sterimol/L: 19.7084

Surface and Volume Properties
Accessible surface: 700.435	Positive charged surface: 490.725	Negative charged surface: 209.711	Volume: 380.5
Hydrophobic surface: 574.152	Hydrophilic surface: 126.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.