MMsINC Database Search


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MMsINC code: MMs01215260

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CCO\C(=N/C(=O)c1ccc(cc1)C)\NCCC)C

InChI:

InChI=1/C15H22N2O3/c1-4-9-16-15(20-11-10-19-3)17-14(18)13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4597 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.23545	SlogP: 2.15382	Reactive groups: 0

Topological Properties
Globularity: 0.0907919	Sterimol/B1: 2.54433	Sterimol/B2: 2.74245	Sterimol/B3: 4.98502
Sterimol/B4: 9.92035	Sterimol/L: 15.5284

Surface and Volume Properties
Accessible surface: 592.417	Positive charged surface: 436.556	Negative charged surface: 155.861	Volume: 288
Hydrophobic surface: 509.431	Hydrophilic surface: 82.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.