MMsINC Database Search


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MMsINC code: MMs01628108

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)Nc1ccccc1CC)CC

InChI:

InChI=1/C18H22N2O3/c1-5-13-9-7-8-10-14(13)20-17(21)16-11(3)15(12(4)19-16)18(22)23-6-2/h7-10,19H,5-6H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2003 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.8095	SlogP: 3.62291	Reactive groups: 0

Topological Properties
Globularity: 0.0513352	Sterimol/B1: 2.48615	Sterimol/B2: 3.55861	Sterimol/B3: 3.73759
Sterimol/B4: 7.42701	Sterimol/L: 17.6642

Surface and Volume Properties
Accessible surface: 598.55	Positive charged surface: 374.357	Negative charged surface: 224.193	Volume: 315.125
Hydrophobic surface: 474.975	Hydrophilic surface: 123.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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.