MMsINC Database Search


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MMsINC code: MMs01394695

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(Nc1[nH]nc(c1)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C21H18N4O/c1-13-7-9-15(10-8-13)19-12-17(16-5-3-4-6-18(16)22-19)21(26)23-20-11-14(2)24-25-20/h3-12H,1-2H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.384 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.8732	SlogP: 4.49404	Reactive groups: 0

Topological Properties
Globularity: 0.00445342	Sterimol/B1: 2.4286	Sterimol/B2: 2.51351	Sterimol/B3: 2.71443
Sterimol/B4: 10.0681	Sterimol/L: 17.8429

Surface and Volume Properties
Accessible surface: 619.916	Positive charged surface: 341.304	Negative charged surface: 267.992	Volume: 333
Hydrophobic surface: 511.892	Hydrophilic surface: 108.024

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.