MMsINC Database Search


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MMsINC code: MMs01740845

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C1N(\N=C\c2ccc(cc2)C(C)C)C(=Nc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C21H20N4O/c1-13(2)16-10-8-15(9-11-16)12-22-25-14(3)23-19-17-6-4-5-7-18(17)24-20(19)21(25)26/h4-13,24H,1-3H3/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4497 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.04714	SlogP: 4.8311	Reactive groups: 0

Topological Properties
Globularity: 0.0288944	Sterimol/B1: 2.31184	Sterimol/B2: 3.48064	Sterimol/B3: 3.84817
Sterimol/B4: 7.17537	Sterimol/L: 20.1147

Surface and Volume Properties
Accessible surface: 627.641	Positive charged surface: 376.671	Negative charged surface: 244.982	Volume: 342.375
Hydrophobic surface: 494.547	Hydrophilic surface: 133.094

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.