MMsINC Database Search


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MMsINC code: MMs00984345

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C22H24N2O/c1-16-13-17(2)21(18(3)14-16)23-22(25)20(24-11-7-8-12-24)15-19-9-5-4-6-10-19/h4-14,20H,15H2,1-3H3,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5463 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.34277	SlogP: 4.93133	Reactive groups: 0

Topological Properties
Globularity: 0.0558202	Sterimol/B1: 2.83734	Sterimol/B2: 4.17994	Sterimol/B3: 4.47205
Sterimol/B4: 5.87986	Sterimol/L: 17.4744

Surface and Volume Properties
Accessible surface: 593.99	Positive charged surface: 367.705	Negative charged surface: 226.285	Volume: 350.875
Hydrophobic surface: 563.883	Hydrophilic surface: 30.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.