MMsINC Database Search


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MMsINC code: MMs00097913

Type: Ionized
Formula: C₁₇H₂₆NO₂+

SMILES:

O(C(=O)C1CCC[NH+](C1)CCCc1ccccc1)CC

InChI:

InChI=1/C17H25NO2/c1-2-20-17(19)16-11-7-13-18(14-16)12-6-10-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7077 kcal/mol

Physical Properties
Molecular Weight: 276.4 g/mol	logS: -2.53942	SlogP: 1.47717	Reactive groups: 0

Topological Properties
Globularity: 0.0559063	Sterimol/B1: 2.38488	Sterimol/B2: 3.14094	Sterimol/B3: 4.55221
Sterimol/B4: 5.4994	Sterimol/L: 19.1921

Surface and Volume Properties
Accessible surface: 575.608	Positive charged surface: 422.328	Negative charged surface: 153.28	Volume: 301.875
Hydrophobic surface: 501.14	Hydrophilic surface: 74.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00097912
ASINEX-ZINC00243700