MMsINC Database Search


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MMsINC code: MMs01510963

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C21H20N2O5/c1-13(2)22-18(24)12-28-21(27)15-7-5-6-14(10-15)11-23-19(25)16-8-3-4-9-17(16)20(23)26/h3-10,13H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2249 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.91135	SlogP: 2.4306	Reactive groups: 0

Topological Properties
Globularity: 0.0564194	Sterimol/B1: 3.53416	Sterimol/B2: 4.27641	Sterimol/B3: 5.05012
Sterimol/B4: 5.39043	Sterimol/L: 20.0195

Surface and Volume Properties
Accessible surface: 668.325	Positive charged surface: 402.241	Negative charged surface: 266.084	Volume: 358.25
Hydrophobic surface: 466.433	Hydrophilic surface: 201.892

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.