MMsINC Database Search


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MMsINC code: MMs00336541

Type: Ionized
Formula: C₁₆H₂₂N₃O₄+

SMILES:

O=C1/C(=C(/O)\C)/C(N(CCC[NH2+]CCO)C1=O)c1cccnc1

InChI:

InChI=1/C16H21N3O4/c1-11(21)13-14(12-4-2-5-18-10-12)19(16(23)15(13)22)8-3-6-17-7-9-20/h2,4-5,10,14,17,20-21H,3,6-9H2,1H3/p+1/b13-11-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1467 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -0.5857	SlogP: -0.5927	Reactive groups: 1

Topological Properties
Globularity: 0.112327	Sterimol/B1: 2.21268	Sterimol/B2: 3.43671	Sterimol/B3: 6.29442
Sterimol/B4: 7.44852	Sterimol/L: 15.5917

Surface and Volume Properties
Accessible surface: 579.693	Positive charged surface: 410.996	Negative charged surface: 168.697	Volume: 307.625
Hydrophobic surface: 372.085	Hydrophilic surface: 207.608

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00336533
ASINEX-ZINC04451685