MMsINC Database Search


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MMsINC code: MMs00505462

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C21H15N3O/c25-21(15-7-2-1-3-8-15)23-17-10-6-9-16(13-17)20-14-22-18-11-4-5-12-19(18)24-20/h1-14H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.84 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -5.04925	SlogP: 4.5491	Reactive groups: 0

Topological Properties
Globularity: 0.0130728	Sterimol/B1: 2.61814	Sterimol/B2: 3.01375	Sterimol/B3: 3.67385
Sterimol/B4: 8.50177	Sterimol/L: 17.0954

Surface and Volume Properties
Accessible surface: 581.857	Positive charged surface: 320.193	Negative charged surface: 256.372	Volume: 316.5
Hydrophobic surface: 504.852	Hydrophilic surface: 77.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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.