MMsINC Database Search


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MMsINC code: MMs01197127

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCC)\NC(CC)C

InChI:

InChI=1/C15H22N2O3/c1-5-11(3)16-15(20-6-2)17-14(18)12-8-7-9-13(10-12)19-4/h7-11H,5-6H2,1-4H3,(H,16,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7302 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.32369	SlogP: 2.616	Reactive groups: 0

Topological Properties
Globularity: 0.0925107	Sterimol/B1: 2.20131	Sterimol/B2: 2.49129	Sterimol/B3: 5.582
Sterimol/B4: 8.81959	Sterimol/L: 15.1304

Surface and Volume Properties
Accessible surface: 563.618	Positive charged surface: 396.359	Negative charged surface: 167.26	Volume: 287.75
Hydrophobic surface: 449.715	Hydrophilic surface: 113.903

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