MMsINC Database Search


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MMsINC code: MMs01510971

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O=C1N(Cc2cc(ccc2)C(OCC(=O)NC(CC)CC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C23H24N2O5/c1-3-17(4-2)24-20(26)14-30-23(29)16-9-7-8-15(12-16)13-25-21(27)18-10-5-6-11-19(18)22(25)28/h5-12,17H,3-4,13-14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7504 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.31489	SlogP: 3.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0660168	Sterimol/B1: 2.80053	Sterimol/B2: 3.70506	Sterimol/B3: 5.81773
Sterimol/B4: 6.37751	Sterimol/L: 20.1171

Surface and Volume Properties
Accessible surface: 708.715	Positive charged surface: 439.307	Negative charged surface: 269.408	Volume: 389.75
Hydrophobic surface: 521.732	Hydrophilic surface: 186.983

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.