MMsINC Database Search


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MMsINC code: MMs00491180

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(\N=C\c3cc(ccc3O)C)ccc1)cccc2

InChI:

InChI=1/C21H16N2O2/c1-14-9-10-19(24)16(11-14)13-22-17-6-4-5-15(12-17)21-23-18-7-2-3-8-20(18)25-21/h2-13,24H,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6898 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.73726	SlogP: 5.25942	Reactive groups: 0

Topological Properties
Globularity: 0.0287598	Sterimol/B1: 2.47046	Sterimol/B2: 4.60513	Sterimol/B3: 5.05646
Sterimol/B4: 5.80327	Sterimol/L: 19.8554

Surface and Volume Properties
Accessible surface: 608.399	Positive charged surface: 360.939	Negative charged surface: 247.461	Volume: 321.75
Hydrophobic surface: 521.935	Hydrophilic surface: 86.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.