MMsINC Database Search


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MMsINC code: MMs00929142

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1CCN(c2cc(ccc12)C)C(=O)CCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C22H24N2O3/c1-16-6-7-20-19(14-16)24(12-13-27-20)22(26)9-8-21(25)23-11-10-17-4-2-3-5-18(17)15-23/h2-7,14H,8-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0758 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -3.93631	SlogP: 3.35189	Reactive groups: 0

Topological Properties
Globularity: 0.0431597	Sterimol/B1: 2.05241	Sterimol/B2: 3.02811	Sterimol/B3: 4.18709
Sterimol/B4: 8.68218	Sterimol/L: 17.975

Surface and Volume Properties
Accessible surface: 640.371	Positive charged surface: 437.683	Negative charged surface: 202.688	Volume: 359.125
Hydrophobic surface: 575.565	Hydrophilic surface: 64.806

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.