MMsINC Database Search


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MMsINC code: MMs00988636

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

o1c2cc(n(c2cc1C)CC(=O)N1CC(CC(C1)C)C)C(OC)=O

InChI:

InChI=1/C18H24N2O4/c1-11-5-12(2)9-19(8-11)17(21)10-20-14-6-13(3)24-16(14)7-15(20)18(22)23-4/h6-7,11-12H,5,8-10H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8791 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.20855	SlogP: 3.10022	Reactive groups: 0

Topological Properties
Globularity: 0.137092	Sterimol/B1: 2.44677	Sterimol/B2: 4.11472	Sterimol/B3: 4.53837
Sterimol/B4: 8.01631	Sterimol/L: 14.994

Surface and Volume Properties
Accessible surface: 575.179	Positive charged surface: 406.858	Negative charged surface: 168.321	Volume: 325.5
Hydrophobic surface: 472.363	Hydrophilic surface: 102.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.