MMsINC Database Search


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MMsINC code: MMs00113088

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C)c1cccc(CN2CCC(CC2)C(=O)NC(C)(C)C)c1O

InChI:

InChI=1/C18H28N2O3/c1-18(2,3)19-17(22)13-8-10-20(11-9-13)12-14-6-5-7-15(23-4)16(14)21/h5-7,13,21H,8-12H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3695 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.40782	SlogP: 2.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0964224	Sterimol/B1: 2.56468	Sterimol/B2: 2.83968	Sterimol/B3: 5.54163
Sterimol/B4: 6.59994	Sterimol/L: 17.0296

Surface and Volume Properties
Accessible surface: 595.4	Positive charged surface: 460.009	Negative charged surface: 135.391	Volume: 331.25
Hydrophobic surface: 468.674	Hydrophilic surface: 126.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00113089
ASINEX-ZINC00299332