MMsINC Database Search


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MMsINC code: MMs00798306

Type: Ionized
Formula: C₁₇H₂₉N₂O₂+

SMILES:

O(C(CC)C)c1ccccc1OCC[NH+]1CCN(CC1)C

InChI:

InChI=1/C17H28N2O2/c1-4-15(2)21-17-8-6-5-7-16(17)20-14-13-19-11-9-18(3)10-12-19/h5-8,15H,4,9-14H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.324 kcal/mol

Physical Properties
Molecular Weight: 293.431 g/mol	logS: -2.26206	SlogP: 1.073	Reactive groups: 0

Topological Properties
Globularity: 0.175791	Sterimol/B1: 2.83782	Sterimol/B2: 3.00542	Sterimol/B3: 4.73895
Sterimol/B4: 7.84541	Sterimol/L: 13.7454

Surface and Volume Properties
Accessible surface: 543.333	Positive charged surface: 443.561	Negative charged surface: 99.7719	Volume: 320.875
Hydrophobic surface: 488.699	Hydrophilic surface: 54.634

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

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Parent related molecule:

MMs00798305
CHEMBRIDGE-ZINC04841142