MMsINC Database Search


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MMsINC code: MMs00945319

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=O)C2C1C1CC2C=C1

InChI:

InChI=1/C18H18N2O3/c21-14(19-9-11-4-2-1-3-5-11)10-20-17(22)15-12-6-7-13(8-12)16(15)18(20)23/h1-7,12-13,15-16H,8-10H2,(H,19,21)/t12-,13+,15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4165 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -2.47838	SlogP: 1.3763	Reactive groups: 0

Topological Properties
Globularity: 0.0552201	Sterimol/B1: 3.12797	Sterimol/B2: 3.96735	Sterimol/B3: 4.02279
Sterimol/B4: 4.06371	Sterimol/L: 17.5285

Surface and Volume Properties
Accessible surface: 558.272	Positive charged surface: 351.926	Negative charged surface: 206.346	Volume: 293
Hydrophobic surface: 424.904	Hydrophilic surface: 133.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.