MMsINC Database Search


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MMsINC code: MMs00096658

Type: Ionized
Formula: C₁₄H₂₀N₃O₃+

SMILES:

O=C(N1CC[NH+](CC1)C(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H19N3O3/c1-11(2)15-7-9-16(10-8-15)14(18)12-3-5-13(6-4-12)17(19)20/h3-6,11H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8948 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -2.89201	SlogP: 0.3439	Reactive groups: 0

Topological Properties
Globularity: 0.117909	Sterimol/B1: 2.37483	Sterimol/B2: 2.77929	Sterimol/B3: 4.51563
Sterimol/B4: 6.09983	Sterimol/L: 15.3502

Surface and Volume Properties
Accessible surface: 508.849	Positive charged surface: 315.385	Negative charged surface: 193.464	Volume: 270.625
Hydrophobic surface: 343.805	Hydrophilic surface: 165.044

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00096657
ASINEX-ZINC00239164