MMsINC Database Search


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MMsINC code: MMs00847280

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O=C1CC(CC(Nc2ccc(cc2)C)=C1)c1ccccc1

InChI:

InChI=1/C19H19NO/c1-14-7-9-17(10-8-14)20-18-11-16(12-19(21)13-18)15-5-3-2-4-6-15/h2-10,13,16,20H,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4767 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -4.17459	SlogP: 4.43752	Reactive groups: 1

Topological Properties
Globularity: 0.110177	Sterimol/B1: 2.92807	Sterimol/B2: 3.18348	Sterimol/B3: 3.99433
Sterimol/B4: 7.61559	Sterimol/L: 14.7851

Surface and Volume Properties
Accessible surface: 535.387	Positive charged surface: 312.511	Negative charged surface: 222.877	Volume: 288.875
Hydrophobic surface: 469.731	Hydrophilic surface: 65.656

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

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.