MMsINC Database Search


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MMsINC code: MMs01037393

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

o1cc(c2cc(ccc12)CC)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H19NO2/c1-3-14-6-9-18-17(10-14)15(12-22-18)11-19(21)20-16-7-4-13(2)5-8-16/h4-10,12H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6421 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -6.32473	SlogP: 4.48476	Reactive groups: 0

Topological Properties
Globularity: 0.104095	Sterimol/B1: 2.46859	Sterimol/B2: 3.82487	Sterimol/B3: 4.0186
Sterimol/B4: 8.91555	Sterimol/L: 15.5798

Surface and Volume Properties
Accessible surface: 572.731	Positive charged surface: 347.241	Negative charged surface: 221.397	Volume: 299.75
Hydrophobic surface: 500.566	Hydrophilic surface: 72.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.