MMsINC Database Search


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MMsINC code: MMs02121988

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O(C)c1cc2c([nH]cc2\C=C/2\c3c(cccc3)C(=O)N(C)C\2=O)cc1

InChI:

InChI=1/C20H16N2O3/c1-22-19(23)15-6-4-3-5-14(15)17(20(22)24)9-12-11-21-18-8-7-13(25-2)10-16(12)18/h3-11,21H,1-2H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.826 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -4.55832	SlogP: 3.3293	Reactive groups: 0

Topological Properties
Globularity: 0.085235	Sterimol/B1: 2.38895	Sterimol/B2: 3.57594	Sterimol/B3: 3.97654
Sterimol/B4: 7.85002	Sterimol/L: 15.8208

Surface and Volume Properties
Accessible surface: 555.675	Positive charged surface: 359.544	Negative charged surface: 193.254	Volume: 309.625
Hydrophobic surface: 434.436	Hydrophilic surface: 121.239

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.