MMsINC Database Search


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MMsINC code: MMs00376347

Type: Ionized
Formula: C₁₆H₁₉N₂O₃+

SMILES:

OC(C[NH+](Cc1ccccc1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H18N2O3/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(10-14)18(20)21/h2-10,16,19H,11-12H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7953 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -3.58753	SlogP: 1.705	Reactive groups: 0

Topological Properties
Globularity: 0.106263	Sterimol/B1: 2.21026	Sterimol/B2: 3.47199	Sterimol/B3: 5.26514
Sterimol/B4: 6.31656	Sterimol/L: 16.821

Surface and Volume Properties
Accessible surface: 537.677	Positive charged surface: 316.759	Negative charged surface: 220.918	Volume: 286.875
Hydrophobic surface: 398.069	Hydrophilic surface: 139.608

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

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Parent related molecule:

MMs00376346
ASINEX-ZINC04837748