MMsINC Database Search


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MMsINC code: MMs00819421

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O1C(Nc2nc(ccc2)C)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H16N2O2/c1-14-8-7-13-18(21-14)22-20(15-9-3-2-4-10-15)17-12-6-5-11-16(17)19(23)24-20/h2-13H,1H3,(H,21,22)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9746 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.67018	SlogP: 4.18512	Reactive groups: 0

Topological Properties
Globularity: 0.21358	Sterimol/B1: 2.41204	Sterimol/B2: 3.09405	Sterimol/B3: 5.88821
Sterimol/B4: 8.3823	Sterimol/L: 14.341

Surface and Volume Properties
Accessible surface: 552.464	Positive charged surface: 309.059	Negative charged surface: 243.405	Volume: 306.25
Hydrophobic surface: 471.926	Hydrophilic surface: 80.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.