MMsINC Database Search


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MMsINC code: MMs02290912

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

Oc1ccccc1C(=O)NCCCNC(=O)c1ccccc1O

InChI:

InChI=1/C17H18N2O4/c20-14-8-3-1-6-12(14)16(22)18-10-5-11-19-17(23)13-7-2-4-9-15(13)21/h1-4,6-9,20-21H,5,10-11H2,(H,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4466 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.94935	SlogP: 1.6477	Reactive groups: 0

Topological Properties
Globularity: 0.00574049	Sterimol/B1: 2.29932	Sterimol/B2: 2.54103	Sterimol/B3: 2.55967
Sterimol/B4: 5.98677	Sterimol/L: 19.4882

Surface and Volume Properties
Accessible surface: 588.163	Positive charged surface: 368.43	Negative charged surface: 219.734	Volume: 295.875
Hydrophobic surface: 429.067	Hydrophilic surface: 159.096

Pharmacophoric Properties
Hydrogen bond donors: 4	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.