MMsINC Database Search


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MMsINC code: MMs00589112

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

Oc1ccc(N2C(=Nc3c(cccc3)C2=O)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.78 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.78919	SlogP: 4.43932	Reactive groups: 0

Topological Properties
Globularity: 0.0706765	Sterimol/B1: 2.56662	Sterimol/B2: 2.98259	Sterimol/B3: 3.92319
Sterimol/B4: 8.92966	Sterimol/L: 14.8007

Surface and Volume Properties
Accessible surface: 561.51	Positive charged surface: 327.347	Negative charged surface: 234.163	Volume: 315.375
Hydrophobic surface: 469.83	Hydrophilic surface: 91.68

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.