MMsINC Database Search


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MMsINC code: MMs00348958

Type: Ionized
Formula: C₁₅H₂₀N₃O₄+

SMILES:

O=C1/C(=C(/O)\C)/C(N(CC[NH2+]CCO)C1=O)c1ncccc1

InChI:

InChI=1/C15H19N3O4/c1-10(20)12-13(11-4-2-3-5-17-11)18(15(22)14(12)21)8-6-16-7-9-19/h2-5,13,16,19-20H,6-9H2,1H3/p+1/b12-10-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.111 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -0.53685	SlogP: -0.9828	Reactive groups: 1

Topological Properties
Globularity: 0.13083	Sterimol/B1: 2.10785	Sterimol/B2: 3.18684	Sterimol/B3: 5.99691
Sterimol/B4: 7.6609	Sterimol/L: 14.5895

Surface and Volume Properties
Accessible surface: 561.595	Positive charged surface: 393.135	Negative charged surface: 168.46	Volume: 293
Hydrophobic surface: 361.972	Hydrophilic surface: 199.623

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:

MMs00348949
ASINEX-ZINC04535192