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MMsINC code: MMs00940639

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(=O)c1ccc(cc1)CNCc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6862 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.60222	SlogP: 3.6859	Reactive groups: 0

Topological Properties
Globularity: 0.0690307	Sterimol/B1: 2.92409	Sterimol/B2: 3.63853	Sterimol/B3: 4.15863
Sterimol/B4: 5.89822	Sterimol/L: 17.7812

Surface and Volume Properties
Accessible surface: 566.383	Positive charged surface: 359.284	Negative charged surface: 207.099	Volume: 282
Hydrophobic surface: 481.216	Hydrophilic surface: 85.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00940640
CHEMDIV-ZINC04668457