MMsINC Database Search


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MMsINC code: MMs02303894

Type: Neutral
Formula: C₂₀H₂₃N₅

SMILES:

n1c(Cc2ccccc2)c(CCCNc2ccccc2)c(nc1N)N

InChI:

InChI=1/C20H23N5/c21-19-17(12-7-13-23-16-10-5-2-6-11-16)18(24-20(22)25-19)14-15-8-3-1-4-9-15/h1-6,8-11,23H,7,12-14H2,(H4,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4557 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -4.42595	SlogP: 3.27644	Reactive groups: 0

Topological Properties
Globularity: 0.0765877	Sterimol/B1: 2.28958	Sterimol/B2: 3.45456	Sterimol/B3: 4.36722
Sterimol/B4: 9.1804	Sterimol/L: 16.9657

Surface and Volume Properties
Accessible surface: 629.447	Positive charged surface: 413.131	Negative charged surface: 216.316	Volume: 339.125
Hydrophobic surface: 447.042	Hydrophilic surface: 182.405

Pharmacophoric Properties
Hydrogen bond donors: 3	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.