MMsINC Database Search


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MMsINC code: MMs00778313

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCCOc1c2ncccc2ccc1)c1cc(cc(C)c1C)C

InChI:

InChI=1/C21H23NO2/c1-15-13-16(2)17(3)20(14-15)24-12-6-11-23-19-9-4-7-18-8-5-10-22-21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.915 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.1786	SlogP: 5.00796	Reactive groups: 0

Topological Properties
Globularity: 0.00793456	Sterimol/B1: 1.969	Sterimol/B2: 2.51276	Sterimol/B3: 2.52349
Sterimol/B4: 8.06703	Sterimol/L: 19.2231

Surface and Volume Properties
Accessible surface: 635.419	Positive charged surface: 421.101	Negative charged surface: 209.008	Volume: 336.375
Hydrophobic surface: 611.129	Hydrophilic surface: 24.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.