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MMsINC code: MMs02641331

Type: Ionized
Formula: C₁₅H₂₈N₃O₂+

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)NCC[NH+]1CCCCC1

InChI:

InChI=1/C15H27N3O2/c1-12(2)18-13(6-7-14(18)19)15(20)16-8-11-17-9-4-3-5-10-17/h12-13H,3-11H2,1-2H3,(H,16,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4975 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -1.34429	SlogP: -0.4292	Reactive groups: 0

Topological Properties
Globularity: 0.0865573	Sterimol/B1: 2.57305	Sterimol/B2: 2.62178	Sterimol/B3: 4.92845
Sterimol/B4: 6.54383	Sterimol/L: 16.0452

Surface and Volume Properties
Accessible surface: 566.463	Positive charged surface: 452.378	Negative charged surface: 114.084	Volume: 301.125
Hydrophobic surface: 443.724	Hydrophilic surface: 122.739

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:

MMs02641330
PUBCHEM-ZINC00218372