MMsINC Database Search


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MMsINC code: MMs01845055

Type: Ionized
Formula: C₁₉H₂₉N₂O₃+

SMILES:

O1CCC(CC1)(C(=O)NCCC[NH+]1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H28N2O3/c22-18(20-9-4-10-21-11-15-24-16-12-21)19(7-13-23-14-8-19)17-5-2-1-3-6-17/h1-3,5-6H,4,7-16H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7456 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -2.40337	SlogP: 0.1562	Reactive groups: 0

Topological Properties
Globularity: 0.129931	Sterimol/B1: 2.54798	Sterimol/B2: 3.5865	Sterimol/B3: 4.54305
Sterimol/B4: 8.48935	Sterimol/L: 15.6096

Surface and Volume Properties
Accessible surface: 608.146	Positive charged surface: 488.499	Negative charged surface: 119.646	Volume: 346
Hydrophobic surface: 535.132	Hydrophilic surface: 73.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01845054
IBS-ZINC02367600