MMsINC Database Search


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MMsINC code: MMs02008206

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)c1ccccc1C

InChI:

InChI=1/C21H18N4O/c1-14-6-3-4-7-17(14)20(26)23-18-12-16(9-8-15(18)2)19-13-25-11-5-10-22-21(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)=115.59 kcal/mol

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

Topological Properties
Globularity: 0.0134745	Sterimol/B1: 2.51756	Sterimol/B2: 2.55342	Sterimol/B3: 3.32535
Sterimol/B4: 9.11932	Sterimol/L: 18.0446

Surface and Volume Properties
Accessible surface: 604.371	Positive charged surface: 353.41	Negative charged surface: 250.961	Volume: 334.25
Hydrophobic surface: 492.319	Hydrophilic surface: 112.052

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.