MMsINC Database Search


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MMsINC code: MMs01270147

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC(=O)NC(C(C)C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-14(2)15(3)20-19(21)13-22-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2907 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.09217	SlogP: 3.8931	Reactive groups: 0

Topological Properties
Globularity: 0.0262641	Sterimol/B1: 3.4924	Sterimol/B2: 3.91294	Sterimol/B3: 3.97459
Sterimol/B4: 4.54848	Sterimol/L: 19.9911

Surface and Volume Properties
Accessible surface: 591.683	Positive charged surface: 347.737	Negative charged surface: 233.996	Volume: 314
Hydrophobic surface: 485.406	Hydrophilic surface: 106.277

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.