MMsINC Database Search


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MMsINC code: MMs01135351

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

o1c2cc(n(c2cc1)CCCC)C(=O)NCCCC

InChI:

InChI=1/C15H22N2O2/c1-3-5-8-16-15(18)13-11-14-12(7-10-19-14)17(13)9-6-4-2/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2269 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.52369	SlogP: 3.8307	Reactive groups: 0

Topological Properties
Globularity: 0.0428527	Sterimol/B1: 2.71909	Sterimol/B2: 3.55065	Sterimol/B3: 5.93851
Sterimol/B4: 6.12961	Sterimol/L: 15.2948

Surface and Volume Properties
Accessible surface: 550.505	Positive charged surface: 377.207	Negative charged surface: 173.298	Volume: 278.5
Hydrophobic surface: 453.13	Hydrophilic surface: 97.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.