MMsINC Database Search


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MMsINC code: MMs02823774

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4256 kcal/mol

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

Topological Properties
Globularity: 0.166583	Sterimol/B1: 3.81351	Sterimol/B2: 4.51399	Sterimol/B3: 5.66075
Sterimol/B4: 6.0459	Sterimol/L: 14.5029

Surface and Volume Properties
Accessible surface: 559.714	Positive charged surface: 424.134	Negative charged surface: 135.58	Volume: 311.875
Hydrophobic surface: 478.894	Hydrophilic surface: 80.82

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

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Parent related molecule:

MMs02823773
PUBCHEM-ZINC01845433