MMsINC Database Search


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MMsINC code: MMs00079210

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccccc1)c1ncccc1

InChI:

InChI=1/C21H17N3O/c25-21-17(12-11-15-7-6-14-23-19(15)21)20(18-10-4-5-13-22-18)24-16-8-2-1-3-9-16/h1-14,20,24-25H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.301 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -3.83851	SlogP: 4.6324	Reactive groups: 0

Topological Properties
Globularity: 0.152599	Sterimol/B1: 2.59143	Sterimol/B2: 3.26128	Sterimol/B3: 4.88425
Sterimol/B4: 8.47966	Sterimol/L: 16.0185

Surface and Volume Properties
Accessible surface: 580.094	Positive charged surface: 354.199	Negative charged surface: 220.716	Volume: 319.25
Hydrophobic surface: 519.721	Hydrophilic surface: 60.373

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: 1

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Ions/Tautomers related molecules: no related molecules available.