MMsINC Database Search


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MMsINC code: MMs00826531

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)C2C1C1CC2CC1c1ccccc1

InChI:

InChI=1/C22H21NO2/c24-21-19-16-11-17(15-9-5-2-6-10-15)18(12-16)20(19)22(25)23(21)13-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2/t16-,17-,18-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=265.566 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -4.97229	SlogP: 3.8778	Reactive groups: 0

Topological Properties
Globularity: 0.25424	Sterimol/B1: 2.83318	Sterimol/B2: 4.29448	Sterimol/B3: 5.45347
Sterimol/B4: 5.81719	Sterimol/L: 12.6122

Surface and Volume Properties
Accessible surface: 474.565	Positive charged surface: 305.014	Negative charged surface: 169.551	Volume: 313
Hydrophobic surface: 416.866	Hydrophilic surface: 57.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.