MMsINC Database Search


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MMsINC code: MMs00284633

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO/c1-14(2)15-10-12-17(13-11-15)21-20(22)19-9-5-7-16-6-3-4-8-18(16)19/h3-14H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1614 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -6.73711	SlogP: 5.2155	Reactive groups: 0

Topological Properties
Globularity: 0.0311592	Sterimol/B1: 2.505	Sterimol/B2: 3.65375	Sterimol/B3: 4.11186
Sterimol/B4: 6.36246	Sterimol/L: 16.8633

Surface and Volume Properties
Accessible surface: 555.193	Positive charged surface: 320.22	Negative charged surface: 222.79	Volume: 301.375
Hydrophobic surface: 487.81	Hydrophilic surface: 67.383

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.