MMsINC Database Search


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MMsINC code: MMs02863165

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)CCC(N)C(O)=O)CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H20N2O4/c20-15(19(23)24)9-10-18(22)25-12-11-21-16-7-3-1-5-13(16)14-6-2-4-8-17(14)21/h1-8,15H,9-12,20H2,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1098 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.59453	SlogP: 2.7962	Reactive groups: 1

Topological Properties
Globularity: 0.0415615	Sterimol/B1: 2.91293	Sterimol/B2: 3.01461	Sterimol/B3: 3.88452
Sterimol/B4: 9.00803	Sterimol/L: 17.2218

Surface and Volume Properties
Accessible surface: 622.332	Positive charged surface: 370.389	Negative charged surface: 241.086	Volume: 325.625
Hydrophobic surface: 438.616	Hydrophilic surface: 183.716

Pharmacophoric Properties
Hydrogen bond donors: 3	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.