MMsINC Database Search


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MMsINC code: MMs00846594

Type: Neutral
Formula: C₁₅H₂₄N₂O₃

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)NC(CC)C)c1C)CC

InChI:

InChI=1/C15H24N2O3/c1-7-9(3)16-14(18)12-10(4)13(15(19)20-8-2)17(6)11(12)5/h9H,7-8H2,1-6H3,(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1401 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -2.06015	SlogP: 2.70614	Reactive groups: 0

Topological Properties
Globularity: 0.0503728	Sterimol/B1: 2.09732	Sterimol/B2: 2.59362	Sterimol/B3: 4.53906
Sterimol/B4: 7.17954	Sterimol/L: 16.3125

Surface and Volume Properties
Accessible surface: 549.206	Positive charged surface: 387.058	Negative charged surface: 162.148	Volume: 293
Hydrophobic surface: 412.989	Hydrophilic surface: 136.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.