MMsINC Database Search


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MMsINC code: MMs03884391

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C15H22N2O2/c1-3-12(2)16-8-10-17(11-9-16)14-6-4-13(5-7-14)15(18)19/h4-7,12H,3,8-11H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.39 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.18461	SlogP: 2.3053	Reactive groups: 0

Topological Properties
Globularity: 0.069914	Sterimol/B1: 2.32028	Sterimol/B2: 2.40228	Sterimol/B3: 4.86714
Sterimol/B4: 5.59913	Sterimol/L: 15.7768

Surface and Volume Properties
Accessible surface: 506.438	Positive charged surface: 351.162	Negative charged surface: 155.276	Volume: 269.625
Hydrophobic surface: 355.145	Hydrophilic surface: 151.293

Pharmacophoric Properties
Hydrogen bond donors: 2	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.