MMsINC Database Search


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MMsINC code: MMs01172913

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(NCCC(C)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H26N4O/c1-15(2)11-12-22-21(26)20-14-18(19-6-5-13-24(19)4)23-25(20)17-9-7-16(3)8-10-17/h5-10,13-15H,11-12H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3644 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.57239	SlogP: 4.32132	Reactive groups: 0

Topological Properties
Globularity: 0.0453465	Sterimol/B1: 2.05589	Sterimol/B2: 3.01337	Sterimol/B3: 3.6103
Sterimol/B4: 13.822	Sterimol/L: 15.7535

Surface and Volume Properties
Accessible surface: 673.316	Positive charged surface: 434.743	Negative charged surface: 238.573	Volume: 365.5
Hydrophobic surface: 562.756	Hydrophilic surface: 110.56

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.