MMsINC Database Search


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MMsINC code: MMs02685893

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O=C1NC(C)=C(C=C1C(=O)NC(C)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C18H20N2O4/c1-4-24-18(23)14-10-15(17(22)20-12(14)3)16(21)19-11(2)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3,(H,19,21)(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6535 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.01874	SlogP: 1.8526	Reactive groups: 0

Topological Properties
Globularity: 0.0392801	Sterimol/B1: 2.01063	Sterimol/B2: 2.90993	Sterimol/B3: 4.35574
Sterimol/B4: 8.36589	Sterimol/L: 17.7122

Surface and Volume Properties
Accessible surface: 601.602	Positive charged surface: 377.569	Negative charged surface: 224.032	Volume: 314.125
Hydrophobic surface: 447.061	Hydrophilic surface: 154.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.