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MMsINC code: MMs03304518

Type: Ionized
Formula: C₂₄H₂₅N₂+

SMILES:

[NH2+](C(Cc1ccccc1)C)CCc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C24H24N2/c1-18(17-19-9-3-2-4-10-19)25-16-15-20-21-11-5-7-13-23(21)26-24-14-8-6-12-22(20)24/h2-14,18,25H,15-17H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3268 kcal/mol

Physical Properties
Molecular Weight: 341.478 g/mol	logS: -5.75426	SlogP: 4.12504	Reactive groups: 0

Topological Properties
Globularity: 0.0924397	Sterimol/B1: 2.2592	Sterimol/B2: 2.4999	Sterimol/B3: 6.03187
Sterimol/B4: 9.67503	Sterimol/L: 15.3308

Surface and Volume Properties
Accessible surface: 639.951	Positive charged surface: 380.943	Negative charged surface: 249.591	Volume: 370
Hydrophobic surface: 585.048	Hydrophilic surface: 54.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03304517
PUBCHEM-ZINC05550642