MMsINC Database Search


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MMsINC code: MMs02202221

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

n1c(cc(nc1Nc1ccc(cc1)CCCC)-n1nc(cc1C)C)C

InChI:

InChI=1/C20H25N5/c1-5-6-7-17-8-10-18(11-9-17)22-20-21-14(2)13-19(23-20)25-16(4)12-15(3)24-25/h8-13H,5-7H2,1-4H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4598 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -5.93472	SlogP: 4.67373	Reactive groups: 0

Topological Properties
Globularity: 0.0312587	Sterimol/B1: 2.48278	Sterimol/B2: 3.9446	Sterimol/B3: 4.98813
Sterimol/B4: 6.32945	Sterimol/L: 21.2909

Surface and Volume Properties
Accessible surface: 656.062	Positive charged surface: 445.513	Negative charged surface: 210.549	Volume: 349.5
Hydrophobic surface: 573.104	Hydrophilic surface: 82.958

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.