MMsINC Database Search


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MMsINC code: MMs00587664

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O3/c1-2-12-7-9-13(10-8-12)19-16(21)11-20-17(22)14-5-3-4-6-15(14)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)=63.4019 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.9203	SlogP: 2.48367	Reactive groups: 0

Topological Properties
Globularity: 0.055363	Sterimol/B1: 2.69066	Sterimol/B2: 3.76011	Sterimol/B3: 4.32851
Sterimol/B4: 5.63043	Sterimol/L: 17.6357

Surface and Volume Properties
Accessible surface: 566.364	Positive charged surface: 330.322	Negative charged surface: 236.043	Volume: 293.125
Hydrophobic surface: 421.7	Hydrophilic surface: 144.664

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.