MMsINC Database Search


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MMsINC code: MMs02690362

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

o1c2c(nc1Cc1ccc(cc1)Cc1oc3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H16N2O2/c1-3-7-19-17(5-1)23-21(25-19)13-15-9-11-16(12-10-15)14-22-24-18-6-2-4-8-20(18)26-22/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2915 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.9144	SlogP: 5.15054	Reactive groups: 0

Topological Properties
Globularity: 0.0535152	Sterimol/B1: 3.25757	Sterimol/B2: 3.38012	Sterimol/B3: 4.65619
Sterimol/B4: 4.81693	Sterimol/L: 19.4591

Surface and Volume Properties
Accessible surface: 632.363	Positive charged surface: 370.119	Negative charged surface: 262.244	Volume: 329.25
Hydrophobic surface: 557.471	Hydrophilic surface: 74.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.