MMsINC Database Search


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MMsINC code: MMs03340841

Type: Ionized
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+](CCCNc1cc(nc2c1cccc2)-c1ccccc1)(C)C

InChI:

InChI=1/C20H23N3/c1-23(2)14-8-13-21-20-15-19(16-9-4-3-5-10-16)22-18-12-7-6-11-17(18)20/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9543 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.24033	SlogP: 2.8483	Reactive groups: 0

Topological Properties
Globularity: 0.0390496	Sterimol/B1: 2.43933	Sterimol/B2: 4.14532	Sterimol/B3: 4.47714
Sterimol/B4: 8.72003	Sterimol/L: 16.562

Surface and Volume Properties
Accessible surface: 615.226	Positive charged surface: 436.455	Negative charged surface: 168.971	Volume: 329.75
Hydrophobic surface: 530.205	Hydrophilic surface: 85.021

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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Parent related molecule:

MMs03340840
PUBCHEM-ZINC05668167