MMsINC Database Search


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MMsINC code: MMs02008208

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)c1ccc(cc1)C

InChI:

InChI=1/C21H18N4O/c1-14-4-7-16(8-5-14)20(26)23-18-12-17(9-6-15(18)2)19-13-25-11-3-10-22-21(25)24-19/h3-13H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.821 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -6.06266	SlogP: 4.60584	Reactive groups: 0

Topological Properties
Globularity: 0.0102176	Sterimol/B1: 2.4501	Sterimol/B2: 2.9814	Sterimol/B3: 3.84624
Sterimol/B4: 8.3546	Sterimol/L: 18.9145

Surface and Volume Properties
Accessible surface: 621.522	Positive charged surface: 357.587	Negative charged surface: 263.935	Volume: 337.125
Hydrophobic surface: 505.17	Hydrophilic surface: 116.352

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.