MMsINC Database Search


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MMsINC code: MMs01722325

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1NCCN(C1)C(=O)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c21-16-12-20(11-10-19-16)18(23)15-8-6-14(7-9-15)17(22)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.807 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.81924	SlogP: 1.4896	Reactive groups: 0

Topological Properties
Globularity: 0.0628046	Sterimol/B1: 2.8404	Sterimol/B2: 3.85121	Sterimol/B3: 4.45228
Sterimol/B4: 5.67031	Sterimol/L: 16.8402

Surface and Volume Properties
Accessible surface: 540.76	Positive charged surface: 321.244	Negative charged surface: 219.516	Volume: 290.25
Hydrophobic surface: 390.728	Hydrophilic surface: 150.032

Pharmacophoric Properties
Hydrogen bond donors: 1	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.