MMsINC Database Search


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MMsINC code: MMs00835101

Type: Ionized
Formula: C₁₇H₂₉N₂O₄+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CC)c1c(OC)cccc1OC

InChI:

InChI=1/C17H28N2O4/c1-4-18-8-10-19(11-9-18)12-14(20)13-23-17-15(21-2)6-5-7-16(17)22-3/h5-7,14,20H,4,8-13H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.654 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -1.58092	SlogP: -0.3361	Reactive groups: 0

Topological Properties
Globularity: 0.0449942	Sterimol/B1: 2.45553	Sterimol/B2: 4.42359	Sterimol/B3: 5.09338
Sterimol/B4: 6.59983	Sterimol/L: 18.7816

Surface and Volume Properties
Accessible surface: 625.874	Positive charged surface: 529.11	Negative charged surface: 96.764	Volume: 335.875
Hydrophobic surface: 536.332	Hydrophilic surface: 89.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00835100
CHEMDIV-ZINC00166982