MMsINC Database Search


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MMsINC code: MMs01123544

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

o1cc(cc1)C(=O)N1CCCCC1C(=O)NCC(C)C

InChI:

InChI=1/C15H22N2O3/c1-11(2)9-16-14(18)13-5-3-4-7-17(13)15(19)12-6-8-20-10-12/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3227 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.68114	SlogP: 2.0465	Reactive groups: 0

Topological Properties
Globularity: 0.0792327	Sterimol/B1: 2.12645	Sterimol/B2: 4.81076	Sterimol/B3: 5.47034
Sterimol/B4: 6.26681	Sterimol/L: 14.0396

Surface and Volume Properties
Accessible surface: 521.209	Positive charged surface: 341.298	Negative charged surface: 179.911	Volume: 276.375
Hydrophobic surface: 425.03	Hydrophilic surface: 96.179

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.