MMsINC Database Search


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MMsINC code: MMs00919926

Type: Ionized
Formula: C₁₆H₂₀N₃O₃+

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C16H19N3O3/c1-18-7-9-19(10-8-18)16(20)13-11-15(22-17-13)12-5-3-4-6-14(12)21-2/h3-6,11H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2914 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -2.69219	SlogP: 0.3207	Reactive groups: 0

Topological Properties
Globularity: 0.0621598	Sterimol/B1: 2.56139	Sterimol/B2: 4.66385	Sterimol/B3: 5.31403
Sterimol/B4: 5.41661	Sterimol/L: 17.3455

Surface and Volume Properties
Accessible surface: 567.237	Positive charged surface: 434.648	Negative charged surface: 132.59	Volume: 297.25
Hydrophobic surface: 461.051	Hydrophilic surface: 106.186

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00919925
CHEMDIV-ZINC03907988