MMsINC Database Search


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MMsINC code: MMs00618091

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccccc1C

InChI:

InChI=1/C22H21NO2/c1-16-8-2-7-13-22(16)25-15-17(24)14-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h2-13,17,24H,14-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6563 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.21812	SlogP: 4.80922	Reactive groups: 0

Topological Properties
Globularity: 0.0915056	Sterimol/B1: 2.091	Sterimol/B2: 5.9089	Sterimol/B3: 6.00162
Sterimol/B4: 6.64849	Sterimol/L: 16.686

Surface and Volume Properties
Accessible surface: 603.834	Positive charged surface: 344.876	Negative charged surface: 248.43	Volume: 340
Hydrophobic surface: 575.549	Hydrophilic surface: 28.285

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

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.