MMsINC Database Search


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MMsINC code: MMs01216183

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CCO\C(=N\C(=O)c1cc(ccc1)C)\NCC1CC1)C

InChI:

InChI=1/C16H22N2O3/c1-12-4-3-5-14(10-12)15(19)18-16(21-9-8-20-2)17-11-13-6-7-13/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1451 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.33518	SlogP: 2.15382	Reactive groups: 0

Topological Properties
Globularity: 0.0771611	Sterimol/B1: 3.59946	Sterimol/B2: 3.64747	Sterimol/B3: 5.5805
Sterimol/B4: 6.84131	Sterimol/L: 16.0522

Surface and Volume Properties
Accessible surface: 609.209	Positive charged surface: 436.956	Negative charged surface: 172.254	Volume: 299.75
Hydrophobic surface: 506.611	Hydrophilic surface: 102.598

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.