MMsINC Database Search


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MMsINC code: MMs00865866

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O1CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H20N4O/c1-3-7-17(8-4-1)19-15-26(18-9-5-2-6-10-18)22-20(19)21(23-16-24-22)25-11-13-27-14-12-25/h1-10,15-16H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.566 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -6.4891	SlogP: 3.9241	Reactive groups: 0

Topological Properties
Globularity: 0.0979491	Sterimol/B1: 2.30357	Sterimol/B2: 3.5516	Sterimol/B3: 3.65668
Sterimol/B4: 9.21661	Sterimol/L: 15.7449

Surface and Volume Properties
Accessible surface: 590.415	Positive charged surface: 402.216	Negative charged surface: 185.194	Volume: 351.875
Hydrophobic surface: 511.118	Hydrophilic surface: 79.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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.