MMsINC Database Search


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MMsINC code: MMs00718946

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)CCCC)cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5061 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.43953	SlogP: 3.4098	Reactive groups: 0

Topological Properties
Globularity: 0.0350686	Sterimol/B1: 2.48855	Sterimol/B2: 2.91047	Sterimol/B3: 4.04783
Sterimol/B4: 5.51593	Sterimol/L: 18.9941

Surface and Volume Properties
Accessible surface: 552.522	Positive charged surface: 386.76	Negative charged surface: 165.762	Volume: 274.625
Hydrophobic surface: 412.734	Hydrophilic surface: 139.788

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