MMsINC Database Search


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MMsINC code: MMs01741284

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1ccccc1-c1nc(NCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O/c25-19-13-7-5-11-17(19)21-23-18-12-6-4-10-16(18)20(24-21)22-14-15-8-2-1-3-9-15/h1-13,25H,14H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0821 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.33375	SlogP: 4.8809	Reactive groups: 0

Topological Properties
Globularity: 0.045183	Sterimol/B1: 3.61595	Sterimol/B2: 3.63823	Sterimol/B3: 4.83364
Sterimol/B4: 8.28964	Sterimol/L: 16.6131

Surface and Volume Properties
Accessible surface: 591.382	Positive charged surface: 332.402	Negative charged surface: 248.736	Volume: 323.875
Hydrophobic surface: 514.342	Hydrophilic surface: 77.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.