MMsINC Database Search


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MMsINC code: MMs00512482

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O=C1N(C(c2c1n[nH]c2-c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H17N3O/c27-23-21-19(20(24-25-21)16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)26(23)18-14-8-3-9-15-18/h1-15,22H,(H,24,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.032 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -6.12332	SlogP: 4.922	Reactive groups: 0

Topological Properties
Globularity: 0.149848	Sterimol/B1: 3.29106	Sterimol/B2: 4.74934	Sterimol/B3: 5.82656
Sterimol/B4: 6.19172	Sterimol/L: 15.4513

Surface and Volume Properties
Accessible surface: 573.806	Positive charged surface: 314.62	Negative charged surface: 259.186	Volume: 342
Hydrophobic surface: 471.072	Hydrophilic surface: 102.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.