MMsINC Database Search


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MMsINC code: MMs01892092

Type: Neutral
Formula: C₂₀H₂₆N₃+

SMILES:

[N+](CCCNc1c2c(nc3c1cccc3)cccc2)(CC)(C)C

InChI:

InChI=1/C20H26N3/c1-4-23(2,3)15-9-14-21-20-16-10-5-7-12-18(16)22-19-13-8-6-11-17(19)20/h5-8,10-13H,4,9,14-15H2,1-3H3,(H,21,22)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.103 kcal/mol

Physical Properties
Molecular Weight: 308.449 g/mol	logS: -3.91305	SlogP: 4.2863	Reactive groups: 0

Topological Properties
Globularity: 0.0488648	Sterimol/B1: 2.78332	Sterimol/B2: 3.8035	Sterimol/B3: 6.01629
Sterimol/B4: 6.05284	Sterimol/L: 15.8406

Surface and Volume Properties
Accessible surface: 582.174	Positive charged surface: 405.91	Negative charged surface: 168.25	Volume: 328.625
Hydrophobic surface: 480.355	Hydrophilic surface: 101.819

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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Ions/Tautomers related molecules: no related molecules available.