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MMsINC code: MMs01432739

Type: Ionized
Formula: C₁₇H₃₂N₂O₂+2

SMILES:

O(CC(O)C[NH2+]CCC[NH+](C)C)c1c(C)c(ccc1C)C

InChI:

InChI=1/C17H30N2O2/c1-13-7-8-14(2)17(15(13)3)21-12-16(20)11-18-9-6-10-19(4)5/h7-8,16,18,20H,6,9-12H2,1-5H3/p+2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9109 kcal/mol

Physical Properties
Molecular Weight: 296.455 g/mol	logS: -1.8454	SlogP: -0.55044	Reactive groups: 0

Topological Properties
Globularity: 0.0303064	Sterimol/B1: 2.18273	Sterimol/B2: 2.73147	Sterimol/B3: 3.58356
Sterimol/B4: 7.57968	Sterimol/L: 19.257

Surface and Volume Properties
Accessible surface: 627.694	Positive charged surface: 507.036	Negative charged surface: 120.658	Volume: 333.375
Hydrophobic surface: 510.928	Hydrophilic surface: 116.766

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

MMs01432738
ENAMINE-ZINC03422568