MMsINC Database Search


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MMsINC code: MMs02696722

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

[nH]1c2c(nc1Nc1ccc(N(CC)CC)cc1)cccc2

InChI:

InChI=1/C17H20N4/c1-3-21(4-2)14-11-9-13(10-12-14)18-17-19-15-7-5-6-8-16(15)20-17/h5-12H,3-4H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2549 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -4.60847	SlogP: 4.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0610197	Sterimol/B1: 2.13788	Sterimol/B2: 2.56175	Sterimol/B3: 5.32462
Sterimol/B4: 6.8187	Sterimol/L: 16.3497

Surface and Volume Properties
Accessible surface: 545.685	Positive charged surface: 363.245	Negative charged surface: 182.439	Volume: 291.25
Hydrophobic surface: 416.778	Hydrophilic surface: 128.907

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.