MMsINC Database Search


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MMsINC code: MMs00609797

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(C)c1c(cccc1OC)CNc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C20H26N2O2/c1-23-19-8-6-7-16(20(19)24-2)15-21-17-9-11-18(12-10-17)22-13-4-3-5-14-22/h6-12,21H,3-5,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.999 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.73156	SlogP: 4.5726	Reactive groups: 0

Topological Properties
Globularity: 0.0492734	Sterimol/B1: 3.3462	Sterimol/B2: 3.40769	Sterimol/B3: 3.81791
Sterimol/B4: 5.34229	Sterimol/L: 19.3505

Surface and Volume Properties
Accessible surface: 614.573	Positive charged surface: 464.652	Negative charged surface: 149.922	Volume: 337.125
Hydrophobic surface: 576.355	Hydrophilic surface: 38.218

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.