MMsINC Database Search


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MMsINC code: MMs01885203

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCN1CCCCC1

InChI:

InChI=1/C17H20N4O/c22-17-16-15(13-6-2-3-7-14(13)19-16)18-12-21(17)11-10-20-8-4-1-5-9-20/h2-3,6-7,12,19H,1,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5076 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.0766	SlogP: 2.7694	Reactive groups: 0

Topological Properties
Globularity: 0.0393208	Sterimol/B1: 3.06384	Sterimol/B2: 3.18653	Sterimol/B3: 3.56556
Sterimol/B4: 4.75159	Sterimol/L: 17.9727

Surface and Volume Properties
Accessible surface: 547.688	Positive charged surface: 382.181	Negative charged surface: 159.664	Volume: 291.625
Hydrophobic surface: 447.745	Hydrophilic surface: 99.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01885204
IBS-ZINC04338060