MMsINC Database Search


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MMsINC code: MMs00112297

Type: Ionized
Formula: C₁₇H₂₂N₃O₄+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C1CC(=O)N(C)C1=O

InChI:

InChI=1/C17H21N3O4/c1-18-16(21)9-13(17(18)22)20-6-4-19(5-7-20)10-12-2-3-14-15(8-12)24-11-23-14/h2-3,8,13H,4-7,9-11H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7663 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -1.71842	SlogP: -0.8605	Reactive groups: 0

Topological Properties
Globularity: 0.109614	Sterimol/B1: 2.18519	Sterimol/B2: 3.29208	Sterimol/B3: 4.31373
Sterimol/B4: 7.7999	Sterimol/L: 15.1706

Surface and Volume Properties
Accessible surface: 567.117	Positive charged surface: 426.872	Negative charged surface: 140.245	Volume: 314.125
Hydrophobic surface: 420.268	Hydrophilic surface: 146.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs00112296
ASINEX-ZINC00296475