MMsINC Database Search


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MMsINC code: MMs00974334

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

Oc1c2c(nc(N3CC[NH+](CC3)C3CCCCC3)cc2C)ccc1

InChI:

InChI=1/C20H27N3O/c1-15-14-19(21-17-8-5-9-18(24)20(15)17)23-12-10-22(11-13-23)16-6-3-2-4-7-16/h5,8-9,14,16,24H,2-4,6-7,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9361 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.81754	SlogP: 2.28642	Reactive groups: 0

Topological Properties
Globularity: 0.0580559	Sterimol/B1: 2.38216	Sterimol/B2: 3.46486	Sterimol/B3: 4.64749
Sterimol/B4: 7.71544	Sterimol/L: 17.7382

Surface and Volume Properties
Accessible surface: 600.045	Positive charged surface: 463.46	Negative charged surface: 130.315	Volume: 343
Hydrophobic surface: 520.568	Hydrophilic surface: 79.477

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

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Parent related molecule:

MMs00974333
CHEMDIV-ZINC04961207