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MMsINC code: MMs00752412

Type: Ionized
Formula: C₂₀H₂₅N₂O₄+

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H24N2O4/c1-26-19-13-17(12-18(20(19)23)22(24)25)14-21-9-7-16(8-10-21)11-15-5-3-2-4-6-15/h2-6,12-13,16,23H,7-11,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7735 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -4.48213	SlogP: 2.61297	Reactive groups: 0

Topological Properties
Globularity: 0.135882	Sterimol/B1: 2.44646	Sterimol/B2: 2.68958	Sterimol/B3: 6.05312
Sterimol/B4: 7.99463	Sterimol/L: 16.0639

Surface and Volume Properties
Accessible surface: 624.79	Positive charged surface: 419.746	Negative charged surface: 205.044	Volume: 350.25
Hydrophobic surface: 491.423	Hydrophilic surface: 133.367

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

MMs00752411
CHEMBRIDGE-ZINC03109311