MMsINC Database Search


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MMsINC code: MMs01516328

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)NCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H19NO2/c1-14-7-9-15(10-8-14)13-21-20(22)18-11-16-5-3-4-6-17(16)12-19(18)23-2/h3-12H,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9404 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.70109	SlogP: 4.35322	Reactive groups: 0

Topological Properties
Globularity: 0.0391722	Sterimol/B1: 3.61485	Sterimol/B2: 3.62342	Sterimol/B3: 4.8336
Sterimol/B4: 7.12354	Sterimol/L: 16.6268

Surface and Volume Properties
Accessible surface: 591.833	Positive charged surface: 366.239	Negative charged surface: 215.024	Volume: 309.5
Hydrophobic surface: 545.638	Hydrophilic surface: 46.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.