MMsINC Database Search


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MMsINC code: MMs01153480

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(=O)NCc1occc1)C1CC1

InChI:

InChI=1/C18H22N2O4/c1-12-10-16(13(2)24-12)18(22)20(14-5-6-14)8-7-17(21)19-11-15-4-3-9-23-15/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.778 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.77679	SlogP: 3.06694	Reactive groups: 0

Topological Properties
Globularity: 0.082076	Sterimol/B1: 2.38771	Sterimol/B2: 2.97971	Sterimol/B3: 4.5756
Sterimol/B4: 9.07348	Sterimol/L: 15.4653

Surface and Volume Properties
Accessible surface: 601.133	Positive charged surface: 357.444	Negative charged surface: 243.689	Volume: 319.5
Hydrophobic surface: 480.165	Hydrophilic surface: 120.968

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.