MMsINC Database Search


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MMsINC code: MMs00719999

Type: Ionized
Formula: C₁₆H₂₅N₂O₄+

SMILES:

O1C(C[NH+](CC1C)CCCCOc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H24N2O4/c1-13-11-17(12-14(2)22-13)9-3-4-10-21-16-7-5-15(6-8-16)18(19)20/h5-8,13-14H,3-4,9-12H2,1-2H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3234 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -3.44843	SlogP: 1.4459	Reactive groups: 0

Topological Properties
Globularity: 0.045628	Sterimol/B1: 1.969	Sterimol/B2: 3.09227	Sterimol/B3: 5.28532
Sterimol/B4: 5.66988	Sterimol/L: 19.027

Surface and Volume Properties
Accessible surface: 599.042	Positive charged surface: 399.937	Negative charged surface: 199.105	Volume: 310.75
Hydrophobic surface: 445.105	Hydrophilic surface: 153.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00719998
CHEMBRIDGE-ZINC02823491