MMsINC Database Search


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MMsINC code: MMs00746908

Type: Neutral
Formula: C₂₄H₂₄N₂O₂

SMILES:

O(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H24N2O2/c1-4-26-22-8-6-5-7-20(22)21-14-18(10-12-23(21)26)25-24(27)15-28-19-11-9-16(2)17(3)13-19/h5-14H,4,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.431 kcal/mol

Physical Properties
Molecular Weight: 372.468 g/mol	logS: -6.73733	SlogP: 5.71514	Reactive groups: 0

Topological Properties
Globularity: 0.0144034	Sterimol/B1: 2.38713	Sterimol/B2: 3.31219	Sterimol/B3: 3.58595
Sterimol/B4: 7.76883	Sterimol/L: 20.3166

Surface and Volume Properties
Accessible surface: 674.976	Positive charged surface: 405.198	Negative charged surface: 258.245	Volume: 378
Hydrophobic surface: 599.527	Hydrophilic surface: 75.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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.