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MMsINC code: MMs01199631

Type: Ionized
Formula: C₂₀H₂₉N₄O₂+

SMILES:

o1nc(nc1C1CCN(CC1)C(=O)CCCCC[NH3+])-c1ccc(cc1)C

InChI:

InChI=1/C20H28N4O2/c1-15-6-8-16(9-7-15)19-22-20(26-23-19)17-10-13-24(14-11-17)18(25)5-3-2-4-12-21/h6-9,17H,2-5,10-14,21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0479 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -4.3404	SlogP: 2.55332	Reactive groups: 0

Topological Properties
Globularity: 0.0253297	Sterimol/B1: 3.02271	Sterimol/B2: 3.09257	Sterimol/B3: 3.61148
Sterimol/B4: 5.90796	Sterimol/L: 23.7374

Surface and Volume Properties
Accessible surface: 706.272	Positive charged surface: 523.008	Negative charged surface: 183.264	Volume: 366.625
Hydrophobic surface: 544.137	Hydrophilic surface: 162.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01199630
COMGENEX-ZINC06740792