MMsINC Database Search


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MMsINC code: MMs02551734

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1c(ccc1COc1ccccc1Cc1ccccc1)C(=O)NN

InChI:

InChI=1/C19H18N2O3/c20-21-19(22)18-11-10-16(24-18)13-23-17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-11H,12-13,20H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.931 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.14263	SlogP: 3.31927	Reactive groups: 0

Topological Properties
Globularity: 0.105139	Sterimol/B1: 2.40409	Sterimol/B2: 3.35396	Sterimol/B3: 4.03429
Sterimol/B4: 8.74717	Sterimol/L: 15.1519

Surface and Volume Properties
Accessible surface: 583.255	Positive charged surface: 339.811	Negative charged surface: 243.444	Volume: 312.5
Hydrophobic surface: 442.63	Hydrophilic surface: 140.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.