MMsINC Database Search


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MMsINC code: MMs03486962

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

Oc1cc(C(C)C)c(NC(=O)\C=C/c2ccccc2)cc1C

InChI:

InChI=1/C19H21NO2/c1-13(2)16-12-18(21)14(3)11-17(16)20-19(22)10-9-15-7-5-4-6-8-15/h4-13,21H,1-3H3,(H,20,22)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.015 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.85012	SlogP: 4.47592	Reactive groups: 0

Topological Properties
Globularity: 0.123776	Sterimol/B1: 2.1424	Sterimol/B2: 2.34174	Sterimol/B3: 5.00425
Sterimol/B4: 8.39784	Sterimol/L: 14.3199

Surface and Volume Properties
Accessible surface: 563.107	Positive charged surface: 356.76	Negative charged surface: 206.348	Volume: 307.5
Hydrophobic surface: 462.768	Hydrophilic surface: 100.339

Pharmacophoric Properties
Hydrogen bond donors: 2	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.