MMsINC Database Search


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MMsINC code: MMs02932771

Type: Ionized
Formula: C₁₄H₂₀N₃O₃+

SMILES:

O=C(NCCC[NH+](C)C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H19N3O3/c1-16(2)11-3-10-15-14(18)9-6-12-4-7-13(8-5-12)17(19)20/h4-9H,3,10-11H2,1-2H3,(H,15,18)/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4241 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -2.90233	SlogP: 0.2588	Reactive groups: 0

Topological Properties
Globularity: 0.0365884	Sterimol/B1: 2.20968	Sterimol/B2: 2.85739	Sterimol/B3: 4.34796
Sterimol/B4: 5.55317	Sterimol/L: 19.1375

Surface and Volume Properties
Accessible surface: 563.556	Positive charged surface: 374.304	Negative charged surface: 189.252	Volume: 277.625
Hydrophobic surface: 371.088	Hydrophilic surface: 192.468

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:

MMs02932770
PUBCHEM-ZINC02824753