MMsINC Database Search


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MMsINC code: MMs00926418

Type: Ionized
Formula: C₁₉H₂₄N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)Cn1cccc1C(=O)c1ccccc1

InChI:

InChI=1/C19H23N3O3/c23-18(20-8-10-21-11-13-25-14-12-21)15-22-9-4-7-17(22)19(24)16-5-2-1-3-6-16/h1-7,9H,8,10-15H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1521 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -2.28539	SlogP: 0.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0857567	Sterimol/B1: 2.23795	Sterimol/B2: 3.54879	Sterimol/B3: 4.18173
Sterimol/B4: 8.87708	Sterimol/L: 16.807

Surface and Volume Properties
Accessible surface: 627.914	Positive charged surface: 438.864	Negative charged surface: 189.051	Volume: 342.125
Hydrophobic surface: 520.08	Hydrophilic surface: 107.834

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:

MMs00926417
CHEMDIV-ZINC04101884