MMsINC Database Search


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MMsINC code: MMs00746262

Type: Neutral
Formula: C₂₄H₂₄N₂O₂

SMILES:

O(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4867 kcal/mol

Physical Properties
Molecular Weight: 372.468 g/mol	logS: -6.77863	SlogP: 5.66067	Reactive groups: 0

Topological Properties
Globularity: 0.0166371	Sterimol/B1: 2.32289	Sterimol/B2: 4.28309	Sterimol/B3: 5.46777
Sterimol/B4: 5.62877	Sterimol/L: 21.2356

Surface and Volume Properties
Accessible surface: 689.827	Positive charged surface: 418.912	Negative charged surface: 260.37	Volume: 378.75
Hydrophobic surface: 588.571	Hydrophilic surface: 101.256

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.