MMsINC Database Search


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MMsINC code: MMs02668241

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OC(c1ccccc1NC(=O)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-18(2,3)17(21)19-15-12-8-7-11-14(15)16(20)13-9-5-4-6-10-13/h4-12,16,20H,1-3H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.87 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.73856	SlogP: 3.8484	Reactive groups: 0

Topological Properties
Globularity: 0.163675	Sterimol/B1: 2.47734	Sterimol/B2: 4.99731	Sterimol/B3: 5.72005
Sterimol/B4: 5.8882	Sterimol/L: 12.2724

Surface and Volume Properties
Accessible surface: 500.658	Positive charged surface: 284.959	Negative charged surface: 215.699	Volume: 291.75
Hydrophobic surface: 403.091	Hydrophilic surface: 97.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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.