MMsINC Database Search


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MMsINC code: MMs00848954

Type: Ionized
Formula: C₂₀H₂₉N₂O₃+

SMILES:

O1CCOC12CC[NH+](CC2)C(C(=O)NC1CCCC1)c1ccccc1

InChI:

InChI=1/C20H28N2O3/c23-19(21-17-8-4-5-9-17)18(16-6-2-1-3-7-16)22-12-10-20(11-13-22)24-14-15-25-20/h1-3,6-7,17-18H,4-5,8-15H2,(H,21,23)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8699 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -3.40289	SlogP: 1.3038	Reactive groups: 0

Topological Properties
Globularity: 0.0945976	Sterimol/B1: 2.52287	Sterimol/B2: 3.60618	Sterimol/B3: 3.797
Sterimol/B4: 9.155	Sterimol/L: 16.5326

Surface and Volume Properties
Accessible surface: 612.526	Positive charged surface: 469.426	Negative charged surface: 143.1	Volume: 351.625
Hydrophobic surface: 561.176	Hydrophilic surface: 51.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00848953
CHEMDIV-ZINC00270304