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MMsINC code: MMs01195298

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(CC)c1c2cc(n(c2ccc1)CC=C)C(=O)NCCC

InChI:

InChI=1/C17H22N2O2/c1-4-10-18-17(20)15-12-13-14(19(15)11-5-2)8-7-9-16(13)21-6-3/h5,7-9,12H,2,4,6,10-11H2,1,3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4059 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.27064	SlogP: 3.6322	Reactive groups: 0

Topological Properties
Globularity: 0.0392839	Sterimol/B1: 2.91425	Sterimol/B2: 3.37062	Sterimol/B3: 3.93872
Sterimol/B4: 9.03208	Sterimol/L: 14.6722

Surface and Volume Properties
Accessible surface: 585.942	Positive charged surface: 387.528	Negative charged surface: 191.896	Volume: 299.375
Hydrophobic surface: 444.551	Hydrophilic surface: 141.391

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: no related molecules available.