MMsINC Database Search


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MMsINC code: MMs02361473

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(CCN1C=C(c2ccccc2)C(=O)NC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8436 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.92927	SlogP: 2.6583	Reactive groups: 0

Topological Properties
Globularity: 0.105869	Sterimol/B1: 3.09311	Sterimol/B2: 3.63019	Sterimol/B3: 4.62267
Sterimol/B4: 6.6544	Sterimol/L: 16.2002

Surface and Volume Properties
Accessible surface: 557.249	Positive charged surface: 323.766	Negative charged surface: 233.483	Volume: 293
Hydrophobic surface: 455.717	Hydrophilic surface: 101.532

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.