MMsINC Database Search


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MMsINC code: MMs03532688

Type: Neutral
Formula: C₂₅H₁₆N₂O₂

SMILES:

O=C1N=C(Nc2ccccc2)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1

InChI:

InChI=1/C25H16N2O2/c28-23(16-8-3-1-4-9-16)19-14-15-21-22-18(19)12-7-13-20(22)24(27-25(21)29)26-17-10-5-2-6-11-17/h1-15H,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.163 kcal/mol

Physical Properties
Molecular Weight: 376.415 g/mol	logS: -7.91004	SlogP: 5.0833	Reactive groups: 0

Topological Properties
Globularity: 0.0552169	Sterimol/B1: 2.84538	Sterimol/B2: 3.03083	Sterimol/B3: 5.2485
Sterimol/B4: 6.58306	Sterimol/L: 18.9873

Surface and Volume Properties
Accessible surface: 615.187	Positive charged surface: 314.418	Negative charged surface: 294.767	Volume: 357.875
Hydrophobic surface: 517.295	Hydrophilic surface: 97.892

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

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Ions/Tautomers related molecules: no related molecules available.