MMsINC Database Search


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MMsINC code: MMs03002437

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(CNC(=O)C(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C15H22N2O3/c1-3-4-5-12-6-8-13(9-7-12)17-15(20)14(19)16-10-11(2)18/h6-9,11,18H,3-5,10H2,1-2H3,(H,16,19)(H,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3578 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.90379	SlogP: 1.46467	Reactive groups: 0

Topological Properties
Globularity: 0.030661	Sterimol/B1: 2.40989	Sterimol/B2: 2.48536	Sterimol/B3: 4.37728
Sterimol/B4: 6.17422	Sterimol/L: 19.5177

Surface and Volume Properties
Accessible surface: 573.161	Positive charged surface: 388.638	Negative charged surface: 184.523	Volume: 282.875
Hydrophobic surface: 390.256	Hydrophilic surface: 182.905

Pharmacophoric Properties
Hydrogen bond donors: 3	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.