MMsINC Database Search


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MMsINC code: MMs00869168

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1c2c(N(CC(=O)Nc3ccc(cc3)CC)C1=O)cccc2

InChI:

InChI=1/C18H16N2O3/c1-2-12-7-9-13(10-8-12)19-16(21)11-20-15-6-4-3-5-14(15)17(22)18(20)23/h3-10H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5021 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.9203	SlogP: 2.41697	Reactive groups: 0

Topological Properties
Globularity: 0.0879454	Sterimol/B1: 3.24152	Sterimol/B2: 4.3084	Sterimol/B3: 4.62075
Sterimol/B4: 5.14754	Sterimol/L: 16.8125

Surface and Volume Properties
Accessible surface: 559.69	Positive charged surface: 318.45	Negative charged surface: 241.241	Volume: 292.5
Hydrophobic surface: 402.037	Hydrophilic surface: 157.653

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.