MMsINC Database Search


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MMsINC code: MMs00093801

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(ccc1)C)cc(\N=C\c1ccccc1O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0028 kcal/mol

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

Topological Properties
Globularity: 0.0125767	Sterimol/B1: 2.9065	Sterimol/B2: 3.00653	Sterimol/B3: 3.27161
Sterimol/B4: 5.86162	Sterimol/L: 20.4436

Surface and Volume Properties
Accessible surface: 609.189	Positive charged surface: 355.787	Negative charged surface: 253.402	Volume: 321.25
Hydrophobic surface: 519.908	Hydrophilic surface: 89.281

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.