MMsINC Database Search


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MMsINC code: MMs01139589

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(NCCCCC)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H26N4O/c1-4-5-6-12-22-21(26)20-15-18(19-11-8-13-24(19)3)23-25(20)17-10-7-9-16(2)14-17/h7-11,13-15H,4-6,12H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2329 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.57239	SlogP: 4.46542	Reactive groups: 0

Topological Properties
Globularity: 0.0344211	Sterimol/B1: 3.35879	Sterimol/B2: 3.65013	Sterimol/B3: 6.43643
Sterimol/B4: 8.42835	Sterimol/L: 17.5286

Surface and Volume Properties
Accessible surface: 683.46	Positive charged surface: 453.191	Negative charged surface: 230.269	Volume: 365.875
Hydrophobic surface: 585.648	Hydrophilic surface: 97.812

Pharmacophoric Properties
Hydrogen bond donors: 1	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.