MMsINC Database Search


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MMsINC code: MMs00747705

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(NCCc1ccccc1)C(=O)NCCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.931 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.32447	SlogP: 1.50757	Reactive groups: 0

Topological Properties
Globularity: 0.0317071	Sterimol/B1: 2.54744	Sterimol/B2: 2.96911	Sterimol/B3: 3.87333
Sterimol/B4: 4.36372	Sterimol/L: 19.606

Surface and Volume Properties
Accessible surface: 562.114	Positive charged surface: 372.529	Negative charged surface: 189.585	Volume: 276.25
Hydrophobic surface: 416.423	Hydrophilic surface: 145.691

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.