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MMsINC code: MMs03042179

Type: Ionized
Formula: C₂₆H₂₅N₂+

SMILES:

[NH3+]CCCCc1c2c([nH]c1-c1c3c(ccc1)cccc3)c1c(cc2)cccc1

InChI:

InChI=1/C26H24N2/c27-17-6-5-13-23-24-16-15-19-9-2-4-12-21(19)25(24)28-26(23)22-14-7-10-18-8-1-3-11-20(18)22/h1-4,7-12,14-16,28H,5-6,13,17,27H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0537 kcal/mol

Physical Properties
Molecular Weight: 365.5 g/mol	logS: -7.93126	SlogP: 5.70587	Reactive groups: 0

Topological Properties
Globularity: 0.156496	Sterimol/B1: 2.23403	Sterimol/B2: 2.96883	Sterimol/B3: 6.80831
Sterimol/B4: 11.1206	Sterimol/L: 15.6714

Surface and Volume Properties
Accessible surface: 672.464	Positive charged surface: 430.07	Negative charged surface: 219.788	Volume: 388.625
Hydrophobic surface: 577.832	Hydrophilic surface: 94.632

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03042178
PUBCHEM-ZINC03687648