MMsINC Database Search


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MMsINC code: MMs03336161

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C(=O)c1c2c(nc3c1cccc3)cccc2)CC[NH+](CC)CC

InChI:

InChI=1/C20H22N2O2/c1-3-22(4-2)13-14-24-20(23)19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12H,3-4,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8748 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -4.72975	SlogP: 2.4695	Reactive groups: 0

Topological Properties
Globularity: 0.212512	Sterimol/B1: 2.44808	Sterimol/B2: 3.77602	Sterimol/B3: 6.10677
Sterimol/B4: 8.59139	Sterimol/L: 12.7111

Surface and Volume Properties
Accessible surface: 573.844	Positive charged surface: 371.88	Negative charged surface: 195.035	Volume: 334.625
Hydrophobic surface: 470.427	Hydrophilic surface: 103.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03336160
PUBCHEM-ZINC05650007