MMsINC Database Search


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MMsINC code: MMs02648763

Type: Ionized
Formula: C₂₀H₂₁N₂O₂+

SMILES:

O1c2c(cccc2)C(Nc2ccccc2)=C(C[NH+]2CCCC2)C1=O

InChI:

InChI=1/C20H20N2O2/c23-20-17(14-22-12-6-7-13-22)19(21-15-8-2-1-3-9-15)16-10-4-5-11-18(16)24-20/h1-5,8-11,21H,6-7,12-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9435 kcal/mol

Physical Properties
Molecular Weight: 321.4 g/mol	logS: -4.86282	SlogP: 2.1075	Reactive groups: 0

Topological Properties
Globularity: 0.130934	Sterimol/B1: 2.439	Sterimol/B2: 3.29877	Sterimol/B3: 4.34911
Sterimol/B4: 9.1053	Sterimol/L: 14.725

Surface and Volume Properties
Accessible surface: 559.359	Positive charged surface: 371.663	Negative charged surface: 187.696	Volume: 322.25
Hydrophobic surface: 483.701	Hydrophilic surface: 75.658

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

MMs02648762
PUBCHEM-ZINC00272743