MMsINC Database Search


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MMsINC code: MMs02825802

Type: Ionized
Formula: C₂₂H₂₇N₂+

SMILES:

[NH+]1(CCCCC1)CCCc1c2c(n(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C22H26N2/c1-3-11-20(12-4-1)24-18-19(21-13-5-6-14-22(21)24)10-9-17-23-15-7-2-8-16-23/h1,3-6,11-14,18H,2,7-10,15-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7323 kcal/mol

Physical Properties
Molecular Weight: 319.472 g/mol	logS: -4.2571	SlogP: 3.63187	Reactive groups: 0

Topological Properties
Globularity: 0.0808858	Sterimol/B1: 2.44972	Sterimol/B2: 3.30857	Sterimol/B3: 4.52412
Sterimol/B4: 9.03294	Sterimol/L: 17.2621

Surface and Volume Properties
Accessible surface: 625.7	Positive charged surface: 424.842	Negative charged surface: 196.859	Volume: 350.25
Hydrophobic surface: 591.023	Hydrophilic surface: 34.677

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:

MMs02825801
PUBCHEM-ZINC01851397