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MMsINC code: MMs00542614

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)C)cc1NC(C)c1ccccc1

InChI:

InChI=1/C19H24N4O2/c1-15(16-6-4-3-5-7-16)20-18-14-17(8-9-19(18)23(24)25)22-12-10-21(2)11-13-22/h3-9,14-15,20H,10-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.305 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -4.04082	SlogP: 3.6152	Reactive groups: 0

Topological Properties
Globularity: 0.0561857	Sterimol/B1: 1.969	Sterimol/B2: 4.73506	Sterimol/B3: 5.34961
Sterimol/B4: 6.78796	Sterimol/L: 17.1208

Surface and Volume Properties
Accessible surface: 604.79	Positive charged surface: 394.546	Negative charged surface: 210.244	Volume: 334.375
Hydrophobic surface: 497.823	Hydrophilic surface: 106.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00542615
CHEMBLOCK-ZINC04117519