MMsINC Database Search


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MMsINC code: MMs01103081

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)C1N=C(O)c2c(N1)cccc2

InChI:

InChI=1/C21H16N2O3/c24-20-17-8-4-5-9-18(17)22-19(23-20)14-10-12-16(13-11-14)26-21(25)15-6-2-1-3-7-15/h1-13,19,22H,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4051 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -5.15704	SlogP: 4.4302	Reactive groups: 0

Topological Properties
Globularity: 0.0771341	Sterimol/B1: 3.55599	Sterimol/B2: 4.17218	Sterimol/B3: 4.25421
Sterimol/B4: 5.03901	Sterimol/L: 17.0929

Surface and Volume Properties
Accessible surface: 600.176	Positive charged surface: 340.276	Negative charged surface: 259.9	Volume: 326.375
Hydrophobic surface: 480.404	Hydrophilic surface: 119.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.