MMsINC Database Search


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MMsINC code: MMs01162516

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccccc1C)\NC(CC)C)CC

InChI:

InChI=1/C15H22N2O2/c1-5-12(4)16-15(19-6-2)17-14(18)13-10-8-7-9-11(13)3/h7-10,12H,5-6H2,1-4H3,(H,16,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1542 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.74723	SlogP: 2.91582	Reactive groups: 0

Topological Properties
Globularity: 0.182037	Sterimol/B1: 2.22099	Sterimol/B2: 2.45525	Sterimol/B3: 6.14813
Sterimol/B4: 8.56499	Sterimol/L: 12.8585

Surface and Volume Properties
Accessible surface: 540.017	Positive charged surface: 360.6	Negative charged surface: 179.417	Volume: 279.125
Hydrophobic surface: 441.856	Hydrophilic surface: 98.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.