MMsINC Database Search


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MMsINC code: MMs00503208

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(\N=C\c3ccc(O)cc3O)ccc1)c(ccc2)C

InChI:

InChI=1/C21H16N2O3/c1-13-4-2-7-19-20(13)23-21(26-19)14-5-3-6-16(10-14)22-12-15-8-9-17(24)11-18(15)25/h2-12,24-25H,1H3/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3096 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.06186	SlogP: 4.96502	Reactive groups: 0

Topological Properties
Globularity: 0.0156522	Sterimol/B1: 3.00849	Sterimol/B2: 3.16425	Sterimol/B3: 4.60537
Sterimol/B4: 6.10365	Sterimol/L: 19.4294

Surface and Volume Properties
Accessible surface: 617.696	Positive charged surface: 370.561	Negative charged surface: 247.135	Volume: 326.25
Hydrophobic surface: 484.598	Hydrophilic surface: 133.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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.