MMsINC Database Search


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MMsINC code: MMs00994315

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C1CN(C(N)=C1c1[nH]c2cc(ccc2n1)C)c1ccc(cc1C)C

InChI:

InChI=1/C20H20N4O/c1-11-5-7-16(13(3)8-11)24-10-17(25)18(19(24)21)20-22-14-6-4-12(2)9-15(14)23-20/h4-9H,10,21H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2556 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.24849	SlogP: 3.20476	Reactive groups: 1

Topological Properties
Globularity: 0.0523044	Sterimol/B1: 3.24153	Sterimol/B2: 3.64689	Sterimol/B3: 4.7558
Sterimol/B4: 6.2037	Sterimol/L: 18.9199

Surface and Volume Properties
Accessible surface: 598.831	Positive charged surface: 377.897	Negative charged surface: 220.934	Volume: 328.5
Hydrophobic surface: 482.737	Hydrophilic surface: 116.094

Pharmacophoric Properties
Hydrogen bond donors: 3	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.