MMsINC Database Search


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MMsINC code: MMs01615872

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(Nc1ccccc1-c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C20H17NO/c1-15-8-7-11-17(14-15)20(22)21-19-13-6-5-12-18(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)=93.6218 kcal/mol

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

Topological Properties
Globularity: 0.0423338	Sterimol/B1: 2.97348	Sterimol/B2: 3.2867	Sterimol/B3: 5.62885
Sterimol/B4: 6.44904	Sterimol/L: 14.3764

Surface and Volume Properties
Accessible surface: 535.754	Positive charged surface: 296.329	Negative charged surface: 236.375	Volume: 297.25
Hydrophobic surface: 509.156	Hydrophilic surface: 26.598

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.