MMsINC Database Search


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MMsINC code: MMs03919538

Type: Ionized
Formula: C₂₁H₂₄N₃+

SMILES:

[NH+]1(CCCC1)CCNc1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H23N3/c1-2-8-17(9-3-1)20-16-21(18-10-4-5-11-19(18)23-20)22-12-15-24-13-6-7-14-24/h1-5,8-11,16H,6-7,12-15H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8346 kcal/mol

Physical Properties
Molecular Weight: 318.444 g/mol	logS: -4.59094	SlogP: 2.9924	Reactive groups: 0

Topological Properties
Globularity: 0.0329679	Sterimol/B1: 2.4769	Sterimol/B2: 3.09465	Sterimol/B3: 3.22696
Sterimol/B4: 11.4437	Sterimol/L: 16.293

Surface and Volume Properties
Accessible surface: 625.784	Positive charged surface: 420.831	Negative charged surface: 194.599	Volume: 338.5
Hydrophobic surface: 567.506	Hydrophilic surface: 58.278

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

search links for this molecule:

Parent related molecule:

MMs03919537
SIAL-ZINC04541734