MMsINC Database Search


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MMsINC code: MMs00116728

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)C1CCCCCC1

InChI:

InChI=1/C19H28N2O2/c1-23-18-10-8-16(9-11-18)19(22)21-14-12-20(13-15-21)17-6-4-2-3-5-7-17/h8-11,17H,2-7,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3383 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -3.4841	SlogP: 1.7587	Reactive groups: 0

Topological Properties
Globularity: 0.0891164	Sterimol/B1: 2.29282	Sterimol/B2: 3.90551	Sterimol/B3: 4.08104
Sterimol/B4: 6.7961	Sterimol/L: 18.0355

Surface and Volume Properties
Accessible surface: 595.696	Positive charged surface: 469.425	Negative charged surface: 126.271	Volume: 338
Hydrophobic surface: 537.404	Hydrophilic surface: 58.292

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

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:

MMs00116727
ASINEX-ZINC00314158