MMsINC Database Search


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MMsINC code: MMs02825916

Type: Ionized
Formula: C₂₀H₂₃N₂+

SMILES:

[NH+]1(CCCCC1)Cc1c2c(n(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C20H22N2/c1-3-9-18(10-4-1)22-16-17(15-21-13-7-2-8-14-21)19-11-5-6-12-20(19)22/h1,3-6,9-12,16H,2,7-8,13-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8062 kcal/mol

Physical Properties
Molecular Weight: 291.418 g/mol	logS: -3.99386	SlogP: 3.4657	Reactive groups: 0

Topological Properties
Globularity: 0.119273	Sterimol/B1: 2.71944	Sterimol/B2: 3.66585	Sterimol/B3: 4.40456
Sterimol/B4: 9.05505	Sterimol/L: 14.4776

Surface and Volume Properties
Accessible surface: 562.983	Positive charged surface: 370.289	Negative charged surface: 190.091	Volume: 315.75
Hydrophobic surface: 533.405	Hydrophilic surface: 29.578

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

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:

MMs02825915
PUBCHEM-ZINC01851642