MMsINC Database Search


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MMsINC code: MMs02884294

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C1N(C=Nc2c1n(c1c2cccc1)C)CCN1CCCCC1

InChI:

InChI=1/C18H22N4O/c1-20-15-8-4-3-7-14(15)16-17(20)18(23)22(13-19-16)12-11-21-9-5-2-6-10-21/h3-4,7-8,13H,2,5-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.176 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.97061	SlogP: 3.139	Reactive groups: 0

Topological Properties
Globularity: 0.0397848	Sterimol/B1: 1.98959	Sterimol/B2: 3.30947	Sterimol/B3: 3.39435
Sterimol/B4: 6.93951	Sterimol/L: 17.9816

Surface and Volume Properties
Accessible surface: 569.024	Positive charged surface: 425.426	Negative charged surface: 138.037	Volume: 309.75
Hydrophobic surface: 505.018	Hydrophilic surface: 64.006

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

MMs02884295
PUBCHEM-ZINC02223402