MMsINC Database Search


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MMsINC code: MMs02123651

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O(c1ccc(cc1)C(C)(C)C)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C24H22N2O/c1-24(2,3)18-13-15-19(16-14-18)27-23-20-11-7-8-12-21(20)25-22(26-23)17-9-5-4-6-10-17/h4-16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.158 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -8.93363	SlogP: 6.3866	Reactive groups: 0

Topological Properties
Globularity: 0.0610633	Sterimol/B1: 2.45878	Sterimol/B2: 4.76553	Sterimol/B3: 4.85239
Sterimol/B4: 8.64902	Sterimol/L: 16.1304

Surface and Volume Properties
Accessible surface: 627.711	Positive charged surface: 360.974	Negative charged surface: 255.737	Volume: 362.375
Hydrophobic surface: 550.21	Hydrophilic surface: 77.501

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.