MMsINC Database Search


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MMsINC code: MMs00375625

Type: Ionized
Formula: C₁₄H₂₀N₃O₃+

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C[NH2+]C1CCCCC1

InChI:

InChI=1/C14H19N3O3/c18-14(10-15-11-5-2-1-3-6-11)16-12-7-4-8-13(9-12)17(19)20/h4,7-9,11,15H,1-3,5-6,10H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1021 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.59089	SlogP: 1.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0202121	Sterimol/B1: 2.52833	Sterimol/B2: 2.85118	Sterimol/B3: 3.2508
Sterimol/B4: 6.35042	Sterimol/L: 17.9886

Surface and Volume Properties
Accessible surface: 531.254	Positive charged surface: 336.255	Negative charged surface: 194.999	Volume: 268.25
Hydrophobic surface: 382.285	Hydrophilic surface: 148.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00375624
ASINEX-ZINC04832597