MMsINC Database Search


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MMsINC code: MMs00706672

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO2/c1-16-10-12-18(13-11-16)25-15-17(24)14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,17,24H,14-15H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3703 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.53157	SlogP: 4.80922	Reactive groups: 0

Topological Properties
Globularity: 0.0442642	Sterimol/B1: 3.27639	Sterimol/B2: 4.3384	Sterimol/B3: 5.94631
Sterimol/B4: 5.96675	Sterimol/L: 17.7425

Surface and Volume Properties
Accessible surface: 614.938	Positive charged surface: 347.442	Negative charged surface: 256.294	Volume: 337.25
Hydrophobic surface: 579.652	Hydrophilic surface: 35.286

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.