MMsINC Database Search


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MMsINC code: MMs03175247

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(CC)C1=O

InChI:

InChI=1/C20H16N2O3/c1-2-13-14-8-17-18-12(7-11-5-3-4-6-16(11)21-18)9-22(17)19(23)15(14)10-25-20(13)24/h3-8,13H,2,9-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1338 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -4.69001	SlogP: 3.0775	Reactive groups: 0

Topological Properties
Globularity: 0.025898	Sterimol/B1: 2.12412	Sterimol/B2: 2.55637	Sterimol/B3: 3.85139
Sterimol/B4: 7.97686	Sterimol/L: 16.1337

Surface and Volume Properties
Accessible surface: 555.17	Positive charged surface: 335.795	Negative charged surface: 214.496	Volume: 307.875
Hydrophobic surface: 400.23	Hydrophilic surface: 154.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.