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MMsINC code: MMs01274117

Type: Ionized
Formula: C₁₈H₂₈N₅O₂+

SMILES:

O=C(NC(=O)NC1CCCCC1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H27N5O2/c24-17(21-18(25)20-15-6-2-1-3-7-15)14-22-10-12-23(13-11-22)16-8-4-5-9-19-16/h4-5,8-9,15H,1-3,6-7,10-14H2,(H2,20,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.083 kcal/mol

Physical Properties
Molecular Weight: 346.455 g/mol	logS: -2.25999	SlogP: -0.055	Reactive groups: 0

Topological Properties
Globularity: 0.0363187	Sterimol/B1: 2.40345	Sterimol/B2: 3.44926	Sterimol/B3: 3.61862
Sterimol/B4: 5.86483	Sterimol/L: 21.7553

Surface and Volume Properties
Accessible surface: 651.188	Positive charged surface: 516.011	Negative charged surface: 135.177	Volume: 349.875
Hydrophobic surface: 510.063	Hydrophilic surface: 141.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01274116
ENAMINE-ZINC02649060