MMsINC Database Search


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MMsINC code: MMs02095269

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(C(=O)C(C(OC)=O)c1ncc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1)C

InChI:

InChI=1/C21H24N2O5/c1-21(2,3)14-8-6-13(7-9-14)18(24)23-15-10-11-16(22-12-15)17(19(25)27-4)20(26)28-5/h6-12,17H,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.647 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.99516	SlogP: 3.061	Reactive groups: 0

Topological Properties
Globularity: 0.0477449	Sterimol/B1: 3.16306	Sterimol/B2: 3.77555	Sterimol/B3: 4.92046
Sterimol/B4: 6.22191	Sterimol/L: 20.2106

Surface and Volume Properties
Accessible surface: 679.643	Positive charged surface: 484.623	Negative charged surface: 195.02	Volume: 367.625
Hydrophobic surface: 523.802	Hydrophilic surface: 155.841

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.