MMsINC Database Search


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MMsINC code: MMs00565089

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H18N4O/c1-13-12-15(14-6-2-3-7-16(14)22-13)20(25)21-11-10-19-23-17-8-4-5-9-18(17)24-19/h2-9,12H,10-11H2,1H3,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4986 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -4.51383	SlogP: 3.39199	Reactive groups: 0

Topological Properties
Globularity: 0.0241457	Sterimol/B1: 1.969	Sterimol/B2: 3.23085	Sterimol/B3: 3.76087
Sterimol/B4: 8.89843	Sterimol/L: 19.0005

Surface and Volume Properties
Accessible surface: 606.952	Positive charged surface: 375.41	Negative charged surface: 226.499	Volume: 321.25
Hydrophobic surface: 513.688	Hydrophilic surface: 93.264

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.