MMsINC Database Search


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MMsINC code: MMs01953909

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)C1CCCCC1

InChI:

InChI=1/C21H26N4O/c1-3-11-25-20-17(13-16-12-14(2)9-10-18(16)22-20)19(24-25)23-21(26)15-7-5-4-6-8-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1846 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -6.75798	SlogP: 5.08812	Reactive groups: 0

Topological Properties
Globularity: 0.0287407	Sterimol/B1: 2.04099	Sterimol/B2: 2.84859	Sterimol/B3: 3.34867
Sterimol/B4: 12.1624	Sterimol/L: 17.2587

Surface and Volume Properties
Accessible surface: 658.092	Positive charged surface: 460.227	Negative charged surface: 187.016	Volume: 356.5
Hydrophobic surface: 572.085	Hydrophilic surface: 86.007

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.