MMsINC Database Search


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MMsINC code: MMs03028422

Type: Ionized
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)C(Cc1ccccc1)C

InChI:

InChI=1/C19H24N2/c1-17(16-18-8-4-2-5-9-18)20-12-14-21(15-13-20)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.669 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.49121	SlogP: 2.02267	Reactive groups: 0

Topological Properties
Globularity: 0.134493	Sterimol/B1: 2.1552	Sterimol/B2: 3.50877	Sterimol/B3: 4.19358
Sterimol/B4: 8.34067	Sterimol/L: 15.5116

Surface and Volume Properties
Accessible surface: 550.872	Positive charged surface: 369.266	Negative charged surface: 181.606	Volume: 316.75
Hydrophobic surface: 514.001	Hydrophilic surface: 36.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03028421
PUBCHEM-ZINC03632972