MMsINC Database Search


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MMsINC code: MMs00551763

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C/1/C(/CC(C\C\1=C\c1cccnc1)C(C)(C)C)=C\c1cccnc1

InChI:

InChI=1/C22H24N2O/c1-22(2,3)20-12-18(10-16-6-4-8-23-14-16)21(25)19(13-20)11-17-7-5-9-24-15-17/h4-11,14-15,20H,12-13H2,1-3H3/b18-10+,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.049 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.46101	SlogP: 4.9688	Reactive groups: 1

Topological Properties
Globularity: 0.0954537	Sterimol/B1: 2.44905	Sterimol/B2: 2.57288	Sterimol/B3: 4.67827
Sterimol/B4: 7.47666	Sterimol/L: 16.7313

Surface and Volume Properties
Accessible surface: 579.75	Positive charged surface: 386.907	Negative charged surface: 192.843	Volume: 344.5
Hydrophobic surface: 466.057	Hydrophilic surface: 113.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.