MMsINC Database Search


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MMsINC code: MMs03390658

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O1c2c(cc3CCCN4CCCc2c34)C(C)=C(C[NH+]2CCCCC2)C1=O

InChI:

InChI=1/C22H28N2O2/c1-15-18-13-16-7-5-11-24-12-6-8-17(20(16)24)21(18)26-22(25)19(15)14-23-9-3-2-4-10-23/h13H,2-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.165 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.43733	SlogP: 2.14664	Reactive groups: 0

Topological Properties
Globularity: 0.063371	Sterimol/B1: 1.99605	Sterimol/B2: 3.10175	Sterimol/B3: 4.91261
Sterimol/B4: 8.42148	Sterimol/L: 16.9725

Surface and Volume Properties
Accessible surface: 609.737	Positive charged surface: 500.409	Negative charged surface: 109.328	Volume: 360.75
Hydrophobic surface: 547.794	Hydrophilic surface: 61.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03390657
PUBCHEM-ZINC05798689