MMsINC Database Search


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MMsINC code: MMs02201858

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(Nc1ncccn1)c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C21H22N4O/c1-2-3-4-6-16-7-12-19(24-15-16)17-8-10-18(11-9-17)20(26)25-21-22-13-5-14-23-21/h5,7-15H,2-4,6H2,1H3,(H,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1249 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -6.21786	SlogP: 4.52357	Reactive groups: 0

Topological Properties
Globularity: 0.0195565	Sterimol/B1: 2.45635	Sterimol/B2: 3.62903	Sterimol/B3: 4.36526
Sterimol/B4: 4.44468	Sterimol/L: 23.5706

Surface and Volume Properties
Accessible surface: 663.534	Positive charged surface: 454.01	Negative charged surface: 203.931	Volume: 348.625
Hydrophobic surface: 550.262	Hydrophilic surface: 113.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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.