MMsINC Database Search


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MMsINC code: MMs03950549

Type: Ionized
Formula: C₁₇H₂₄NO₂+

SMILES:

O(C(=O)C12C(CCCC1)C[NH+](C2)Cc1ccccc1)C

InChI:

InChI=1/C17H23NO2/c1-20-16(19)17-10-6-5-9-15(17)12-18(13-17)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3/p+1/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.841 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -3.07914	SlogP: 1.7011	Reactive groups: 0

Topological Properties
Globularity: 0.179238	Sterimol/B1: 2.06811	Sterimol/B2: 3.61487	Sterimol/B3: 4.71088
Sterimol/B4: 6.9179	Sterimol/L: 14.3918

Surface and Volume Properties
Accessible surface: 512.584	Positive charged surface: 385.759	Negative charged surface: 126.825	Volume: 290
Hydrophobic surface: 471.158	Hydrophilic surface: 41.426

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

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:

MMs03950548
TYGER-ZINC04203340