MMsINC Database Search


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MMsINC code: MMs01486978

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)NC(=O)NC1CCCCC1

InChI:

InChI=1/C18H24N2O4/c1-2-13-8-10-14(11-9-13)17(22)24-12-16(21)20-18(23)19-15-6-4-3-5-7-15/h8-11,15H,2-7,12H2,1H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1024 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.62799	SlogP: 2.56427	Reactive groups: 0

Topological Properties
Globularity: 0.0187508	Sterimol/B1: 2.24742	Sterimol/B2: 2.62001	Sterimol/B3: 3.91187
Sterimol/B4: 6.18279	Sterimol/L: 21.2654

Surface and Volume Properties
Accessible surface: 633.915	Positive charged surface: 435.328	Negative charged surface: 198.586	Volume: 326.625
Hydrophobic surface: 473.457	Hydrophilic surface: 160.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.