MMsINC Database Search


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MMsINC code: MMs02209514

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1c2c(ccc(C(=O)NCCCC)c2N)C(=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O3/c1-2-3-10-21-19(24)14-9-8-13-15(16(14)20)18(23)12-7-5-4-6-11(12)17(13)22/h4-9H,2-3,10,20H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7791 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.79621	SlogP: 2.5741	Reactive groups: 0

Topological Properties
Globularity: 0.00694908	Sterimol/B1: 2.40935	Sterimol/B2: 2.5531	Sterimol/B3: 3.91807
Sterimol/B4: 5.05292	Sterimol/L: 19.6873

Surface and Volume Properties
Accessible surface: 575.26	Positive charged surface: 367.19	Negative charged surface: 208.07	Volume: 306
Hydrophobic surface: 411.661	Hydrophilic surface: 163.599

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.