MMsINC Database Search


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MMsINC code: MMs00107158

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(C)c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C18H19NO2/c1-3-17(15-7-5-4-6-8-15)18(21)19-16-11-9-14(10-12-16)13(2)20/h4-12,17H,3H2,1-2H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8639 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.4456	SlogP: 4.0215	Reactive groups: 0

Topological Properties
Globularity: 0.11421	Sterimol/B1: 2.41751	Sterimol/B2: 3.6807	Sterimol/B3: 4.78224
Sterimol/B4: 7.30808	Sterimol/L: 15.1374

Surface and Volume Properties
Accessible surface: 540.676	Positive charged surface: 323.682	Negative charged surface: 216.994	Volume: 290
Hydrophobic surface: 450.15	Hydrophilic surface: 90.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.