MMsINC Database Search


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MMsINC code: MMs01884980

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O=C1c2c(ccc(C(=O)NCCO)c2NCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O5/c22-9-7-20-16-14(19(26)21-8-10-23)6-5-13-15(16)18(25)12-4-2-1-3-11(12)17(13)24/h1-6,20,22-23H,7-10H2,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.327 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.42251	SlogP: 0.5883	Reactive groups: 0

Topological Properties
Globularity: 0.0209419	Sterimol/B1: 2.68975	Sterimol/B2: 2.8698	Sterimol/B3: 3.96843
Sterimol/B4: 7.82696	Sterimol/L: 17.2371

Surface and Volume Properties
Accessible surface: 581.872	Positive charged surface: 407.56	Negative charged surface: 174.312	Volume: 322
Hydrophobic surface: 391.544	Hydrophilic surface: 190.328

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.