MMsINC Database Search


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MMsINC code: MMs00397314

Type: Ionized
Formula: C₁₉H₂₈N₃O₂+

SMILES:

O=C(N1CCCCC1)c1ccc(NC(=O)C[NH2+]C2CCCC2)cc1

InChI:

InChI=1/C19H27N3O2/c23-18(14-20-16-6-2-3-7-16)21-17-10-8-15(9-11-17)19(24)22-12-4-1-5-13-22/h8-11,16,20H,1-7,12-14H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0925 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.07973	SlogP: 1.7572	Reactive groups: 0

Topological Properties
Globularity: 0.0365091	Sterimol/B1: 2.96661	Sterimol/B2: 3.40974	Sterimol/B3: 4.50873
Sterimol/B4: 5.47512	Sterimol/L: 20.6122

Surface and Volume Properties
Accessible surface: 631.786	Positive charged surface: 477.616	Negative charged surface: 154.17	Volume: 342.5
Hydrophobic surface: 531.864	Hydrophilic surface: 99.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00397313
ASINEX-ZINC04894723