MMsINC Database Search


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MMsINC code: MMs01732711

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)-c1nc2c(n1Cc1ccc(O)cc1)cccc2

InChI:

InChI=1/C20H16N2O2/c23-16-9-5-14(6-10-16)13-22-19-4-2-1-3-18(19)21-20(22)15-7-11-17(24)12-8-15/h1-12,23-24H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1394 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.42825	SlogP: 4.4292	Reactive groups: 0

Topological Properties
Globularity: 0.147446	Sterimol/B1: 2.91107	Sterimol/B2: 3.1253	Sterimol/B3: 4.29571
Sterimol/B4: 8.07645	Sterimol/L: 14.3063

Surface and Volume Properties
Accessible surface: 546.593	Positive charged surface: 313.192	Negative charged surface: 233.401	Volume: 304.75
Hydrophobic surface: 412.381	Hydrophilic surface: 134.212

Pharmacophoric Properties
Hydrogen bond donors: 2	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.