MMsINC Database Search


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MMsINC code: MMs02215387

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(=O)C(CCc1ncccc1)c1ccccc1)CC

InChI:

InChI=1/C17H19NO2/c1-2-20-17(19)16(14-8-4-3-5-9-14)12-11-15-10-6-7-13-18-15/h3-10,13,16H,2,11-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9211 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -2.95577	SlogP: 3.36107	Reactive groups: 0

Topological Properties
Globularity: 0.129673	Sterimol/B1: 2.38776	Sterimol/B2: 3.84691	Sterimol/B3: 4.05032
Sterimol/B4: 8.86615	Sterimol/L: 14.5343

Surface and Volume Properties
Accessible surface: 550.488	Positive charged surface: 364.29	Negative charged surface: 186.197	Volume: 281.375
Hydrophobic surface: 500.313	Hydrophilic surface: 50.175

Pharmacophoric Properties
Hydrogen bond donors: 0	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.