MMsINC Database Search


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MMsINC code: MMs02807546

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C17H19NO2/c1-13(12-20-2)18-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1511 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.42724	SlogP: 3.1183	Reactive groups: 0

Topological Properties
Globularity: 0.0217267	Sterimol/B1: 2.17823	Sterimol/B2: 3.14214	Sterimol/B3: 4.30937
Sterimol/B4: 6.04337	Sterimol/L: 17.1653

Surface and Volume Properties
Accessible surface: 550.264	Positive charged surface: 344.424	Negative charged surface: 193.104	Volume: 280
Hydrophobic surface: 493.318	Hydrophilic surface: 56.946

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.