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MMsINC code: MMs00720333

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O1C(CN(CC1C)CCCOc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C21H27NO2/c1-17-15-22(16-18(2)24-17)13-8-14-23-21-12-7-6-11-20(21)19-9-4-3-5-10-19/h3-7,9-12,17-18H,8,13-16H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5704 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -4.9072	SlogP: 4.2317	Reactive groups: 0

Topological Properties
Globularity: 0.0553246	Sterimol/B1: 2.61579	Sterimol/B2: 4.82862	Sterimol/B3: 4.89835
Sterimol/B4: 7.16088	Sterimol/L: 16.849

Surface and Volume Properties
Accessible surface: 643.371	Positive charged surface: 443.853	Negative charged surface: 194.921	Volume: 346.625
Hydrophobic surface: 588.474	Hydrophilic surface: 54.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00720334
CHEMBRIDGE-ZINC02823990