MMsINC Database Search


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MMsINC code: MMs03217988

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC(O)CNc1ccc(cc1)Cc1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C22H24N2O2/c23-19-10-6-17(7-11-19)14-18-8-12-20(13-9-18)24-15-21(25)16-26-22-4-2-1-3-5-22/h1-13,21,24-25H,14-16,23H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.732 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.66078	SlogP: 3.71137	Reactive groups: 0

Topological Properties
Globularity: 0.0464305	Sterimol/B1: 3.20508	Sterimol/B2: 3.82098	Sterimol/B3: 3.87908
Sterimol/B4: 6.35391	Sterimol/L: 20.4645

Surface and Volume Properties
Accessible surface: 668.655	Positive charged surface: 423.426	Negative charged surface: 245.229	Volume: 357.5
Hydrophobic surface: 540.277	Hydrophilic surface: 128.378

Pharmacophoric Properties
Hydrogen bond donors: 3	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.