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MMsINC code: MMs02339235

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1cc2c(CC(NCc3ccccc3)C2O)cc1

InChI:

InChI=1/C17H19NO2/c1-20-14-8-7-13-9-16(17(19)15(13)10-14)18-11-12-5-3-2-4-6-12/h2-8,10,16-19H,9,11H2,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.448 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -2.92499	SlogP: 2.80497	Reactive groups: 0

Topological Properties
Globularity: 0.0380849	Sterimol/B1: 2.73734	Sterimol/B2: 3.673	Sterimol/B3: 3.75166
Sterimol/B4: 4.17658	Sterimol/L: 18.0957

Surface and Volume Properties
Accessible surface: 538.563	Positive charged surface: 365.17	Negative charged surface: 173.393	Volume: 276.75
Hydrophobic surface: 472.405	Hydrophilic surface: 66.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02339236
NCID-ZINC01712551