MMsINC Database Search


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MMsINC code: MMs00642557

Type: Ionized
Formula: C₂₁H₂₉N₂O₄+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C21H28N2O4/c1-4-27-18-8-6-5-7-17(18)23-11-9-22(10-12-23)15-16-13-19(25-2)21(24)20(14-16)26-3/h5-8,13-14,24H,4,9-12,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.949 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -3.21893	SlogP: 1.9796	Reactive groups: 0

Topological Properties
Globularity: 0.061095	Sterimol/B1: 2.7559	Sterimol/B2: 3.45962	Sterimol/B3: 3.55934
Sterimol/B4: 8.65072	Sterimol/L: 16.9074

Surface and Volume Properties
Accessible surface: 654.22	Positive charged surface: 526.551	Negative charged surface: 127.669	Volume: 380.25
Hydrophobic surface: 556.794	Hydrophilic surface: 97.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00642556
CHEMBRIDGE-ZINC00729230