MMsINC Database Search


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MMsINC code: MMs01308042

Type: Tautomer
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)=79.4033 kcal/mol

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

Topological Properties
Globularity: 0.029309	Sterimol/B1: 2.62348	Sterimol/B2: 3.35987	Sterimol/B3: 3.65893
Sterimol/B4: 5.92583	Sterimol/L: 16.7031

Surface and Volume Properties
Accessible surface: 558.343	Positive charged surface: 387.031	Negative charged surface: 171.311	Volume: 290.125
Hydrophobic surface: 429.96	Hydrophilic surface: 128.383

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

search links for this molecule:

Parent related molecule:

MMs01308040
ENAMINE-ZINC03212155