MMsINC Database Search


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MMsINC code: MMs02248104

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(Nc1ccccc1)C(O)c1ccccc1

InChI:

InChI=1/C21H21NO2/c1-24-19-14-12-16(13-15-19)20(22-18-10-6-3-7-11-18)21(23)17-8-4-2-5-9-17/h2-15,20-23H,1H3/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.944 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -4.56498	SlogP: 4.773	Reactive groups: 0

Topological Properties
Globularity: 0.178927	Sterimol/B1: 2.96506	Sterimol/B2: 3.87169	Sterimol/B3: 4.79419
Sterimol/B4: 7.79841	Sterimol/L: 16.2883

Surface and Volume Properties
Accessible surface: 581.826	Positive charged surface: 359.565	Negative charged surface: 222.26	Volume: 328.875
Hydrophobic surface: 535.07	Hydrophilic surface: 46.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.