MMsINC Database Search


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MMsINC code: MMs00667662

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(Nc1cc(ccc1)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C20H17NO/c1-15-8-7-11-17(14-15)21-20(22)19-13-6-5-12-18(19)16-9-3-2-4-10-16/h2-14H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.916 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -6.25517	SlogP: 4.91432	Reactive groups: 0

Topological Properties
Globularity: 0.0854376	Sterimol/B1: 2.40446	Sterimol/B2: 4.77991	Sterimol/B3: 5.61279
Sterimol/B4: 6.50197	Sterimol/L: 14.2271

Surface and Volume Properties
Accessible surface: 545.694	Positive charged surface: 312.929	Negative charged surface: 229.197	Volume: 297.75
Hydrophobic surface: 525.746	Hydrophilic surface: 19.948

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.