MMsINC Database Search


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MMsINC code: MMs02265173

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C1NC(=NC(Cc2ccccc2)=C1CCCNc1ccccc1)N

InChI:

InChI=1/C20H22N4O/c21-20-23-18(14-15-8-3-1-4-9-15)17(19(25)24-20)12-7-13-22-16-10-5-2-6-11-16/h1-6,8-11,22H,7,12-14H2,(H3,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9274 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.42606	SlogP: 2.81997	Reactive groups: 0

Topological Properties
Globularity: 0.0642124	Sterimol/B1: 2.33551	Sterimol/B2: 3.5724	Sterimol/B3: 4.15702
Sterimol/B4: 9.17812	Sterimol/L: 16.783

Surface and Volume Properties
Accessible surface: 618.384	Positive charged surface: 391.056	Negative charged surface: 227.328	Volume: 333.5
Hydrophobic surface: 450.467	Hydrophilic surface: 167.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.