MMsINC Database Search


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MMsINC code: MMs03167861

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCCC)Cc1ccccc1

InChI:

InChI=1/C15H22N2O3/c1-2-3-9-12(16)14(18)17-13(15(19)20)10-11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.389 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.8391	SlogP: 1.31597	Reactive groups: 0

Topological Properties
Globularity: 0.0950035	Sterimol/B1: 2.94129	Sterimol/B2: 3.78414	Sterimol/B3: 5.38237
Sterimol/B4: 5.8638	Sterimol/L: 13.783

Surface and Volume Properties
Accessible surface: 534.938	Positive charged surface: 349.895	Negative charged surface: 185.044	Volume: 282.625
Hydrophobic surface: 344.767	Hydrophilic surface: 190.171

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.