MMsINC Database Search


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MMsINC code: MMs00839855

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH+]1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1992 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.99401	SlogP: 2.35889	Reactive groups: 0

Topological Properties
Globularity: 0.0637414	Sterimol/B1: 2.44031	Sterimol/B2: 3.56789	Sterimol/B3: 3.62803
Sterimol/B4: 9.34055	Sterimol/L: 16.7976

Surface and Volume Properties
Accessible surface: 618.351	Positive charged surface: 447.85	Negative charged surface: 164.719	Volume: 347.125
Hydrophobic surface: 522.953	Hydrophilic surface: 95.398

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:

MMs00839854
CHEMDIV-ZINC00207638