MMsINC Database Search


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MMsINC code: MMs02717339

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O=C1N(C(Cc2ccccc2)c2[nH]c3c(n2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C23H17N3O2/c27-22-16-10-4-5-11-17(16)23(28)26(22)20(14-15-8-2-1-3-9-15)21-24-18-12-6-7-13-19(18)25-21/h1-13,20H,14H2,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9152 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -5.78352	SlogP: 4.23837	Reactive groups: 0

Topological Properties
Globularity: 0.131299	Sterimol/B1: 3.16953	Sterimol/B2: 3.53154	Sterimol/B3: 4.41365
Sterimol/B4: 9.75276	Sterimol/L: 15.4276

Surface and Volume Properties
Accessible surface: 613.514	Positive charged surface: 332.092	Negative charged surface: 281.422	Volume: 349.5
Hydrophobic surface: 530.921	Hydrophilic surface: 82.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.