MMsINC Database Search


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MMsINC code: MMs01922646

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCCC)CCCC

InChI:

InChI=1/C20H26N4O/c1-4-6-8-18(25)22-19-16-13-15-12-14(3)9-10-17(15)21-20(16)24(23-19)11-7-5-2/h9-10,12-13H,4-8,11H2,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5186 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -6.65825	SlogP: 5.08812	Reactive groups: 0

Topological Properties
Globularity: 0.0307135	Sterimol/B1: 3.12926	Sterimol/B2: 3.26067	Sterimol/B3: 5.87517
Sterimol/B4: 9.23887	Sterimol/L: 18.4611

Surface and Volume Properties
Accessible surface: 677.624	Positive charged surface: 477.543	Negative charged surface: 188.445	Volume: 351.25
Hydrophobic surface: 555.326	Hydrophilic surface: 122.298

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.