MMsINC Database Search


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MMsINC code: MMs03684275

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)NCC(C)C)Cc1ccccc1)C

InChI:

InChI=1/C15H22N2O3/c1-11(2)10-16-15(19)17-13(14(18)20-3)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5349 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.57262	SlogP: 1.72587	Reactive groups: 1

Topological Properties
Globularity: 0.0850752	Sterimol/B1: 2.98544	Sterimol/B2: 3.9602	Sterimol/B3: 5.44432
Sterimol/B4: 7.48885	Sterimol/L: 13.9705

Surface and Volume Properties
Accessible surface: 561.363	Positive charged surface: 388.3	Negative charged surface: 173.063	Volume: 287.25
Hydrophobic surface: 444.948	Hydrophilic surface: 116.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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.