MMsINC Database Search


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MMsINC code: MMs00257862

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(CCC)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C15H22N2O2/c1-2-12-19-15(18)16-13-6-8-14(9-7-13)17-10-4-3-5-11-17/h6-9H,2-5,10-12H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0451 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.87433	SlogP: 3.6354	Reactive groups: 0

Topological Properties
Globularity: 0.0245313	Sterimol/B1: 2.91502	Sterimol/B2: 3.11564	Sterimol/B3: 3.53531
Sterimol/B4: 4.82954	Sterimol/L: 18.8637

Surface and Volume Properties
Accessible surface: 536.137	Positive charged surface: 397.995	Negative charged surface: 138.142	Volume: 270.125
Hydrophobic surface: 441.839	Hydrophilic surface: 94.298

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.