MMsINC Database Search


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MMsINC code: MMs01232403

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)N)c1ccccc1C(C)C

InChI:

InChI=1/C18H20N2O3/c1-12(2)15-5-3-4-6-16(15)23-11-17(21)20-14-9-7-13(8-10-14)18(19)22/h3-10,12H,11H2,1-2H3,(H2,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0877 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.87472	SlogP: 2.9264	Reactive groups: 0

Topological Properties
Globularity: 0.0334283	Sterimol/B1: 2.41742	Sterimol/B2: 2.53095	Sterimol/B3: 4.77088
Sterimol/B4: 7.47965	Sterimol/L: 17.7256

Surface and Volume Properties
Accessible surface: 582.182	Positive charged surface: 365.832	Negative charged surface: 216.35	Volume: 306.875
Hydrophobic surface: 392.981	Hydrophilic surface: 189.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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.