MMsINC Database Search


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MMsINC code: MMs03389280

Type: Ionized
Formula: C₁₇H₃₁N₂O₂+

SMILES:

O(C(N(CC)CC)C[NH+](CC)CC)c1ccccc1OC

InChI:

InChI=1/C17H30N2O2/c1-6-18(7-2)14-17(19(8-3)9-4)21-16-13-11-10-12-15(16)20-5/h10-13,17H,6-9,14H2,1-5H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.536 kcal/mol

Physical Properties
Molecular Weight: 295.447 g/mol	logS: -2.4466	SlogP: 1.6666	Reactive groups: 0

Topological Properties
Globularity: 0.427332	Sterimol/B1: 2.6813	Sterimol/B2: 3.05135	Sterimol/B3: 6.48942
Sterimol/B4: 9.27185	Sterimol/L: 11.3951

Surface and Volume Properties
Accessible surface: 545.149	Positive charged surface: 414.077	Negative charged surface: 131.072	Volume: 332.125
Hydrophobic surface: 458.066	Hydrophilic surface: 87.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03389279
PUBCHEM-ZINC05794667