MMsINC Database Search


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MMsINC code: MMs02333485

Type: Tautomer
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(C)c1c(cccc1OC)\C=N/NC(=O)CCCC

InChI:

InChI=1/C14H20N2O3/c1-4-5-9-13(17)16-15-10-11-7-6-8-12(18-2)14(11)19-3/h6-8,10H,4-5,9H2,1-3H3,(H,16,17)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.08 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.11058	SlogP: 2.3441	Reactive groups: 0

Topological Properties
Globularity: 0.0495834	Sterimol/B1: 2.76524	Sterimol/B2: 3.59609	Sterimol/B3: 3.796
Sterimol/B4: 5.36382	Sterimol/L: 17.0028

Surface and Volume Properties
Accessible surface: 541.252	Positive charged surface: 412.639	Negative charged surface: 128.612	Volume: 268.75
Hydrophobic surface: 430.265	Hydrophilic surface: 110.987

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:

MMs02333484
NCID-ZINC01704795