MMsINC Database Search


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MMsINC code: MMs02520360

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)CC(NCc1ccccc1)C(O)=O

InChI:

InChI=1/C18H20N2O4/c1-24-16-10-6-5-9-14(16)20-17(21)11-15(18(22)23)19-12-13-7-3-2-4-8-13/h2-10,15,19H,11-12H2,1H3,(H,20,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7722 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.04995	SlogP: 2.5332	Reactive groups: 0

Topological Properties
Globularity: 0.0353169	Sterimol/B1: 2.51871	Sterimol/B2: 3.78362	Sterimol/B3: 6.00111
Sterimol/B4: 6.17291	Sterimol/L: 16.3474

Surface and Volume Properties
Accessible surface: 595.584	Positive charged surface: 386.944	Negative charged surface: 208.64	Volume: 315.75
Hydrophobic surface: 461.638	Hydrophilic surface: 133.946

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.