MMsINC Database Search


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MMsINC code: MMs00094945

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CCN(CC1)C1CCCC1

InChI:

InChI=1/C18H26N2O3/c1-22-16-11-14(12-17(13-16)23-2)18(21)20-9-7-19(8-10-20)15-5-3-4-6-15/h11-13,15H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.54 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.52843	SlogP: 2.4042	Reactive groups: 0

Topological Properties
Globularity: 0.139092	Sterimol/B1: 2.34698	Sterimol/B2: 2.50484	Sterimol/B3: 6.60934
Sterimol/B4: 7.32537	Sterimol/L: 15.2896

Surface and Volume Properties
Accessible surface: 583.005	Positive charged surface: 469.348	Negative charged surface: 113.657	Volume: 321.5
Hydrophobic surface: 526.649	Hydrophilic surface: 56.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00094946
ASINEX-ZINC00229659