MMsINC Database Search


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MMsINC code: MMs00348926

Type: Ionized
Formula: C₁₅H₂₀N₃O₄+

SMILES:

O=C1C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1cccnc1

InChI:

InChI=1/C15H19N3O4/c1-10(20)12-13(11-3-2-4-17-9-11)18(15(22)14(12)21)7-5-16-6-8-19/h2-4,9,12-13,16,19H,5-8H2,1H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5034 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -0.28227	SlogP: -1.6096	Reactive groups: 0

Topological Properties
Globularity: 0.0912649	Sterimol/B1: 3.53547	Sterimol/B2: 3.53889	Sterimol/B3: 3.98342
Sterimol/B4: 7.2102	Sterimol/L: 15.6653

Surface and Volume Properties
Accessible surface: 546.669	Positive charged surface: 383.765	Negative charged surface: 162.904	Volume: 292.75
Hydrophobic surface: 347.911	Hydrophilic surface: 198.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00348921
ASINEX-ZINC04535185