MMsINC Database Search


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MMsINC code: MMs00521113

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O1CCN(CC1)C(=O)COc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H23N3O5/c1-26-17-6-2-15(3-7-17)21-20(25)22-16-4-8-18(9-5-16)28-14-19(24)23-10-12-27-13-11-23/h2-9H,10-14H2,1H3,(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.079 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -3.71087	SlogP: 2.5768	Reactive groups: 0

Topological Properties
Globularity: 0.0213644	Sterimol/B1: 2.40574	Sterimol/B2: 3.38238	Sterimol/B3: 3.57166
Sterimol/B4: 8.44198	Sterimol/L: 21.7896

Surface and Volume Properties
Accessible surface: 674.247	Positive charged surface: 487.857	Negative charged surface: 186.39	Volume: 361.875
Hydrophobic surface: 548.3	Hydrophilic surface: 125.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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.