MMsINC Database Search


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MMsINC code: MMs00631713

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

Oc1c2c(ccc1C1=NN(C(=O)C)C(C1)c1ccccc1)cccc2

InChI:

InChI=1/C21H18N2O2/c1-14(24)23-20(16-8-3-2-4-9-16)13-19(22-23)18-12-11-15-7-5-6-10-17(15)21(18)25/h2-12,20,25H,13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.067 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.28501	SlogP: 4.3385	Reactive groups: 0

Topological Properties
Globularity: 0.0786497	Sterimol/B1: 2.09361	Sterimol/B2: 3.44846	Sterimol/B3: 4.79403
Sterimol/B4: 8.25398	Sterimol/L: 16.6375

Surface and Volume Properties
Accessible surface: 582.319	Positive charged surface: 337.579	Negative charged surface: 233.337	Volume: 325.625
Hydrophobic surface: 515.144	Hydrophilic surface: 67.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.