MMsINC Database Search


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MMsINC code: MMs03210595

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1cc(Nc2c3c(nc4c2cccc4)cccc3)ccc1)C

InChI:

InChI=1/C21H17N3O/c1-14(25)22-15-7-6-8-16(13-15)23-21-17-9-2-4-11-19(17)24-20-12-5-3-10-18(20)21/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.192 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.64987	SlogP: 5.09	Reactive groups: 0

Topological Properties
Globularity: 0.0776912	Sterimol/B1: 3.12544	Sterimol/B2: 4.812	Sterimol/B3: 6.0243
Sterimol/B4: 6.15677	Sterimol/L: 15.9492

Surface and Volume Properties
Accessible surface: 572.924	Positive charged surface: 334.532	Negative charged surface: 234.38	Volume: 320.125
Hydrophobic surface: 480.009	Hydrophilic surface: 92.915

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

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Ions/Tautomers related molecules: no related molecules available.