MMsINC Database Search


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MMsINC code: MMs00591649

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C=C(C)C)cc1

InChI:

InChI=1/C18H19NO2/c1-14(2)12-18(20)19-16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1422 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.56228	SlogP: 4.4367	Reactive groups: 0

Topological Properties
Globularity: 0.0331486	Sterimol/B1: 2.07119	Sterimol/B2: 2.82163	Sterimol/B3: 3.76164
Sterimol/B4: 6.18533	Sterimol/L: 19.3539

Surface and Volume Properties
Accessible surface: 569.92	Positive charged surface: 345.564	Negative charged surface: 224.356	Volume: 292.625
Hydrophobic surface: 522.654	Hydrophilic surface: 47.266

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.