MMsINC Database Search


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MMsINC code: MMs00076556

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)Cc2ccccc2)ccc1

InChI:

InChI=1/C21H16N2O2/c24-17-10-6-9-16(14-17)23-20(13-15-7-2-1-3-8-15)22-19-12-5-4-11-18(19)21(23)25/h1-12,14,24H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.152 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.37674	SlogP: 4.32527	Reactive groups: 0

Topological Properties
Globularity: 0.16172	Sterimol/B1: 2.097	Sterimol/B2: 3.74055	Sterimol/B3: 4.01918
Sterimol/B4: 10.5999	Sterimol/L: 13.2139

Surface and Volume Properties
Accessible surface: 573.576	Positive charged surface: 330.384	Negative charged surface: 243.192	Volume: 318
Hydrophobic surface: 488.425	Hydrophilic surface: 85.151

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.