MMsINC Database Search


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MMsINC code: MMs00377279

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O1c2c(-c3c(C1=O)c(nc(c3)CCc1ccccc1)N)cccc2

InChI:

InChI=1/C20H16N2O2/c21-19-18-16(15-8-4-5-9-17(15)24-20(18)23)12-14(22-19)11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5305 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.48288	SlogP: 3.64854	Reactive groups: 0

Topological Properties
Globularity: 0.0249947	Sterimol/B1: 2.98905	Sterimol/B2: 3.0205	Sterimol/B3: 4.20082
Sterimol/B4: 6.75571	Sterimol/L: 17.0442

Surface and Volume Properties
Accessible surface: 556.654	Positive charged surface: 315.407	Negative charged surface: 231.646	Volume: 305.375
Hydrophobic surface: 433.641	Hydrophilic surface: 123.013

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