MMsINC Database Search


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MMsINC code: MMs02823776

Type: Ionized
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+](CCCC1c2c(CNc3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C19H24N2/c1-21(2)13-7-11-17-16-9-4-3-8-15(16)14-20-19-12-6-5-10-18(17)19/h3-6,8-10,12,17,20H,7,11,13-14H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6803 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.25827	SlogP: 2.9351	Reactive groups: 0

Topological Properties
Globularity: 0.195547	Sterimol/B1: 3.08218	Sterimol/B2: 4.42088	Sterimol/B3: 5.23354
Sterimol/B4: 7.29597	Sterimol/L: 14.3792

Surface and Volume Properties
Accessible surface: 563.793	Positive charged surface: 426.793	Negative charged surface: 137	Volume: 311.375
Hydrophobic surface: 481.284	Hydrophilic surface: 82.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02823775
PUBCHEM-ZINC01845436