MMsINC Database Search


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MMsINC code: MMs01961565

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O1c2c(ccc(OCC(=O)Nc3ncccc3)c2C)C(=CC1=O)C

InChI:

InChI=1/C18H16N2O4/c1-11-9-17(22)24-18-12(2)14(7-6-13(11)18)23-10-16(21)20-15-5-3-4-8-19-15/h3-9H,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6765 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.3618	SlogP: 2.72982	Reactive groups: 0

Topological Properties
Globularity: 0.00558506	Sterimol/B1: 1.99652	Sterimol/B2: 2.37069	Sterimol/B3: 2.58152
Sterimol/B4: 6.91259	Sterimol/L: 18.5695

Surface and Volume Properties
Accessible surface: 580.158	Positive charged surface: 360.509	Negative charged surface: 219.649	Volume: 300.75
Hydrophobic surface: 452.404	Hydrophilic surface: 127.754

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.