MMsINC Database Search


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MMsINC code: MMs01815181

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(C(=O)c1ccccc1)C1(CC([NH+](CC1C)C)C)C#C

InChI:

InChI=1/C17H21NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h1,6-10,13-14H,11-12H2,2-4H3/p+1/t13-,14+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2364 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.64012	SlogP: 1.15841	Reactive groups: 0

Topological Properties
Globularity: 0.126242	Sterimol/B1: 2.39187	Sterimol/B2: 2.56896	Sterimol/B3: 6.41826
Sterimol/B4: 7.41138	Sterimol/L: 14.9935

Surface and Volume Properties
Accessible surface: 523.551	Positive charged surface: 343.483	Negative charged surface: 180.068	Volume: 293.25
Hydrophobic surface: 436.434	Hydrophilic surface: 87.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01815180
IBS-ZINC02250346