MMsINC Database Search


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MMsINC code: MMs03878426

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

OC(=O)c1ccc(N2CCN(CC2)CC(C)C)cc1

InChI:

InChI=1/C15H22N2O2/c1-12(2)11-16-7-9-17(10-8-16)14-5-3-13(4-6-14)15(18)19/h3-6,12H,7-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.516 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.05917	SlogP: 2.1628	Reactive groups: 0

Topological Properties
Globularity: 0.0533195	Sterimol/B1: 3.21007	Sterimol/B2: 3.28981	Sterimol/B3: 3.92188
Sterimol/B4: 4.31057	Sterimol/L: 16.7224

Surface and Volume Properties
Accessible surface: 511.096	Positive charged surface: 363.107	Negative charged surface: 147.988	Volume: 269.25
Hydrophobic surface: 361.308	Hydrophilic surface: 149.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.