MMsINC Database Search


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MMsINC code: MMs00822220

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1O)/C(=N/NC(=O)CCCCC)/C

InChI:

InChI=1/C15H22N2O3/c1-4-5-6-7-15(19)17-16-11(2)12-8-9-13(18)14(10-12)20-3/h8-10,18H,4-7H2,1-3H3,(H,17,19)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1435 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.51963	SlogP: 2.8213	Reactive groups: 0

Topological Properties
Globularity: 0.0126944	Sterimol/B1: 2.46685	Sterimol/B2: 2.47405	Sterimol/B3: 5.18557
Sterimol/B4: 5.42523	Sterimol/L: 18.8315

Surface and Volume Properties
Accessible surface: 579.485	Positive charged surface: 420.599	Negative charged surface: 158.886	Volume: 283.5
Hydrophobic surface: 439.596	Hydrophilic surface: 139.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.