MMsINC Database Search


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MMsINC code: MMs00604369

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C18H19NO2/c1-13(15-6-4-3-5-7-15)12-18(21)19-17-10-8-16(9-11-17)14(2)20/h3-11,13H,12H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3476 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.12575	SlogP: 4.0215	Reactive groups: 0

Topological Properties
Globularity: 0.0423439	Sterimol/B1: 2.2992	Sterimol/B2: 3.28324	Sterimol/B3: 4.17014
Sterimol/B4: 6.34738	Sterimol/L: 18.3831

Surface and Volume Properties
Accessible surface: 553.266	Positive charged surface: 322.418	Negative charged surface: 230.848	Volume: 287.25
Hydrophobic surface: 453.639	Hydrophilic surface: 99.627

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.