MMsINC Database Search


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MMsINC code: MMs03187795

Type: Ionized
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+]1(CCCCC1c1cccnc1)Cc1ccc(cc1)CC

InChI:

InChI=1/C19H24N2/c1-2-16-8-10-17(11-9-16)15-21-13-4-3-7-19(21)18-6-5-12-20-14-18/h5-6,8-12,14,19H,2-4,7,13,15H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4772 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.48499	SlogP: 3.31597	Reactive groups: 0

Topological Properties
Globularity: 0.105728	Sterimol/B1: 3.50036	Sterimol/B2: 3.61656	Sterimol/B3: 5.48761
Sterimol/B4: 6.5296	Sterimol/L: 14.6863

Surface and Volume Properties
Accessible surface: 552.094	Positive charged surface: 403.69	Negative charged surface: 148.404	Volume: 312.5
Hydrophobic surface: 502.066	Hydrophilic surface: 50.028

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03187794
PUBCHEM-ZINC04982742