MMsINC Database Search


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MMsINC code: MMs00624453

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CC(NC(=O)c1cc(NC(=O)C(C)C)ccc1)C)C

InChI:

InChI=1/C15H22N2O3/c1-10(2)14(18)17-13-7-5-6-12(8-13)15(19)16-11(3)9-20-4/h5-8,10-11H,9H2,1-4H3,(H,16,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4773 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.61385	SlogP: 2.0458	Reactive groups: 0

Topological Properties
Globularity: 0.0268198	Sterimol/B1: 2.90485	Sterimol/B2: 3.41059	Sterimol/B3: 4.669
Sterimol/B4: 4.96133	Sterimol/L: 17.661

Surface and Volume Properties
Accessible surface: 567.228	Positive charged surface: 406.04	Negative charged surface: 161.188	Volume: 283.875
Hydrophobic surface: 437.802	Hydrophilic surface: 129.426

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