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MMsINC code: MMs02031683

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(CC(O)CNC(C)c1ccccc1)c1cc2CCCc2cc1

InChI:

InChI=1/C20H25NO2/c1-15(16-6-3-2-4-7-16)21-13-19(22)14-23-20-11-10-17-8-5-9-18(17)12-20/h2-4,6-7,10-12,15,19,21-22H,5,8-9,13-14H2,1H3/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1877 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.45579	SlogP: 3.36124	Reactive groups: 0

Topological Properties
Globularity: 0.0365345	Sterimol/B1: 2.25732	Sterimol/B2: 2.44838	Sterimol/B3: 5.26455
Sterimol/B4: 5.81046	Sterimol/L: 20.2547

Surface and Volume Properties
Accessible surface: 623.601	Positive charged surface: 408.762	Negative charged surface: 214.839	Volume: 329.375
Hydrophobic surface: 550.222	Hydrophilic surface: 73.379

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

MMs02031684
IFLAB-ZINC04263203