MMsINC Database Search


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MMsINC code: MMs01849827

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCCC)CCCC

InChI:

InChI=1/C19H24N4O/c1-3-5-11-17(24)21-18-15-13-14-9-7-8-10-16(14)20-19(15)23(22-18)12-6-4-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9732 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -6.18433	SlogP: 4.7797	Reactive groups: 0

Topological Properties
Globularity: 0.0310408	Sterimol/B1: 3.13239	Sterimol/B2: 3.23619	Sterimol/B3: 7.14136
Sterimol/B4: 7.25572	Sterimol/L: 18.0651

Surface and Volume Properties
Accessible surface: 646.469	Positive charged surface: 452.748	Negative charged surface: 182.634	Volume: 331.125
Hydrophobic surface: 524.666	Hydrophilic surface: 121.803

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: no related molecules available.