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MMsINC code: MMs03692421

Type: Ionized
Formula: C₁₈H₂₃N₂O₄+

SMILES:

O(CC(O)C[NH+](CCc1ccccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H22N2O4/c1-19(12-11-15-5-3-2-4-6-15)13-17(21)14-24-18-9-7-16(8-10-18)20(22)23/h2-10,17,21H,11-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3473 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -3.72582	SlogP: 1.09187	Reactive groups: 0

Topological Properties
Globularity: 0.0463611	Sterimol/B1: 2.01482	Sterimol/B2: 3.08393	Sterimol/B3: 3.76929
Sterimol/B4: 7.54669	Sterimol/L: 20.2992

Surface and Volume Properties
Accessible surface: 629.437	Positive charged surface: 384.486	Negative charged surface: 244.951	Volume: 327.75
Hydrophobic surface: 485.563	Hydrophilic surface: 143.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03692420
PUBCHEM-ZINC06379151