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MMsINC code: MMs03043308

Type: Ionized
Formula: C₁₉H₂₇N₄O+

SMILES:

O(CC)c1ccccc1-n1nc(c2CCNc12)C1CCC[NH+](C1)C

InChI:

InChI=1/C19H26N4O/c1-3-24-17-9-5-4-8-16(17)23-19-15(10-11-20-19)18(21-23)14-7-6-12-22(2)13-14/h4-5,8-9,14,20H,3,6-7,10-13H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.167 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -2.69636	SlogP: 1.63107	Reactive groups: 0

Topological Properties
Globularity: 0.110807	Sterimol/B1: 2.56452	Sterimol/B2: 2.9104	Sterimol/B3: 5.23843
Sterimol/B4: 10.2343	Sterimol/L: 14.5602

Surface and Volume Properties
Accessible surface: 590.307	Positive charged surface: 469.165	Negative charged surface: 121.142	Volume: 341.5
Hydrophobic surface: 494.374	Hydrophilic surface: 95.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03043307
PUBCHEM-ZINC03689881