MMsINC Database Search


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MMsINC code: MMs00367549

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O1c2c(C3N(N=C(C3)c3ccccc3)C1c1ccncc1)cccc2

InChI:

InChI=1/C21H17N3O/c1-2-6-15(7-3-1)18-14-19-17-8-4-5-9-20(17)25-21(24(19)23-18)16-10-12-22-13-11-16/h1-13,19,21H,14H2/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.723 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -3.9458	SlogP: 4.5149	Reactive groups: 0

Topological Properties
Globularity: 0.108494	Sterimol/B1: 3.39685	Sterimol/B2: 3.95746	Sterimol/B3: 5.09456
Sterimol/B4: 6.39195	Sterimol/L: 15.8467

Surface and Volume Properties
Accessible surface: 569.668	Positive charged surface: 364.123	Negative charged surface: 205.545	Volume: 320.75
Hydrophobic surface: 528.285	Hydrophilic surface: 41.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.