MMsINC Database Search


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MMsINC code: MMs00596422

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(C(=O)c1c(C)c(n(CCc2c3c([nH]c2)cccc3)c1C)C)CC

InChI:

InChI=1/C20H24N2O2/c1-5-24-20(23)19-13(2)14(3)22(15(19)4)11-10-16-12-21-18-9-7-6-8-17(16)18/h6-9,12,21H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7456 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.33757	SlogP: 4.58043	Reactive groups: 0

Topological Properties
Globularity: 0.0480062	Sterimol/B1: 2.212	Sterimol/B2: 3.42658	Sterimol/B3: 5.35003
Sterimol/B4: 6.64416	Sterimol/L: 18.3227

Surface and Volume Properties
Accessible surface: 616.473	Positive charged surface: 376.251	Negative charged surface: 235.021	Volume: 337.625
Hydrophobic surface: 505.073	Hydrophilic surface: 111.4

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