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MMsINC code: MMs00899517

Type: Ionized
Formula: C₁₈H₃₂N₃O₂+

SMILES:

O=C1N(C(CC1)C(=O)NCCC[NH+]1CCCC1)C1CCCCC1

InChI:

InChI=1/C18H31N3O2/c22-17-10-9-16(21(17)15-7-2-1-3-8-15)18(23)19-11-6-14-20-12-4-5-13-20/h15-16H,1-14H2,(H,19,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3387 kcal/mol

Physical Properties
Molecular Weight: 322.473 g/mol	logS: -2.16101	SlogP: 0.4951	Reactive groups: 0

Topological Properties
Globularity: 0.0577149	Sterimol/B1: 2.46736	Sterimol/B2: 3.0015	Sterimol/B3: 3.93672
Sterimol/B4: 7.93426	Sterimol/L: 17.6656

Surface and Volume Properties
Accessible surface: 615.029	Positive charged surface: 503.848	Negative charged surface: 111.181	Volume: 341.875
Hydrophobic surface: 527.158	Hydrophilic surface: 87.871

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:

MMs00899516
CHEMDIV-ZINC02966703