MMsINC Database Search


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MMsINC code: MMs03733147

Type: Ionized
Formula: C₁₈H₂₄N₃+

SMILES:

[NH+](CC(\C(=N/Nc1ccccc1)\c1ccccc1)C)(C)C

InChI:

InChI=1/C18H23N3/c1-15(14-21(2)3)18(16-10-6-4-7-11-16)20-19-17-12-8-5-9-13-17/h4-13,15,19H,14H2,1-3H3/p+1/b20-18-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2254 kcal/mol

Physical Properties
Molecular Weight: 282.411 g/mol	logS: -3.2629	SlogP: 2.2834	Reactive groups: 0

Topological Properties
Globularity: 0.140419	Sterimol/B1: 2.12333	Sterimol/B2: 5.18837	Sterimol/B3: 6.10137
Sterimol/B4: 7.60008	Sterimol/L: 14.8104

Surface and Volume Properties
Accessible surface: 579.28	Positive charged surface: 395.337	Negative charged surface: 183.943	Volume: 314.875
Hydrophobic surface: 506.008	Hydrophilic surface: 73.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03733146
PUBCHEM-ZINC06443028