MMsINC Database Search


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MMsINC code: MMs01308040

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1O)\C=C/1\N=C2N(CCCCC2)C\1=O

InChI:

InChI=1/C17H20N2O3/c1-2-22-15-11-12(7-8-14(15)20)10-13-17(21)19-9-5-3-4-6-16(19)18-13/h7-8,10-11,20H,2-6,9H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3573 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.27902	SlogP: 2.9465	Reactive groups: 0

Topological Properties
Globularity: 0.0417793	Sterimol/B1: 2.9225	Sterimol/B2: 3.02514	Sterimol/B3: 3.81814
Sterimol/B4: 6.07725	Sterimol/L: 16.872

Surface and Volume Properties
Accessible surface: 553.269	Positive charged surface: 394.738	Negative charged surface: 158.531	Volume: 291.5
Hydrophobic surface: 431.709	Hydrophilic surface: 121.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01308041
ENAMINE-ZINC03212155