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MMsINC code: MMs02119704

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O=[N+]([O-])c1cc(C)c(N2CCN(CC2)c2ccccc2)cc1N

InChI:

InChI=1/C17H20N4O2/c1-13-11-17(21(22)23)15(18)12-16(13)20-9-7-19(8-10-20)14-5-3-2-4-6-14/h2-6,11-12H,7-10,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.115 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.85446	SlogP: 2.81202	Reactive groups: 0

Topological Properties
Globularity: 0.0772064	Sterimol/B1: 2.05562	Sterimol/B2: 3.04157	Sterimol/B3: 4.16832
Sterimol/B4: 7.12907	Sterimol/L: 17.5078

Surface and Volume Properties
Accessible surface: 546.417	Positive charged surface: 332.787	Negative charged surface: 213.63	Volume: 300.25
Hydrophobic surface: 395.881	Hydrophilic surface: 150.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.