MMsINC Database Search


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MMsINC code: MMs03515319

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1c2cc(ccc2OC1)/C(=N\NC(=O)CCCC)/C

InChI:

InChI=1/C14H18N2O3/c1-3-4-5-14(17)16-15-10(2)11-6-7-12-13(8-11)19-9-18-12/h6-8H,3-5,9H2,1-2H3,(H,16,17)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6709 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.27108	SlogP: 2.4457	Reactive groups: 0

Topological Properties
Globularity: 0.031926	Sterimol/B1: 2.74369	Sterimol/B2: 3.12316	Sterimol/B3: 3.82905
Sterimol/B4: 6.40261	Sterimol/L: 16.2181

Surface and Volume Properties
Accessible surface: 520.376	Positive charged surface: 359.318	Negative charged surface: 161.058	Volume: 256
Hydrophobic surface: 383.04	Hydrophilic surface: 137.336

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: no related molecules available.