MMsINC Database Search


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MMsINC code: MMs00690755

Type: Neutral
Formula: C₂₄H₂₇N₂+

SMILES:

[NH+](Cc1cc2c3c(n(c2cc1)CC)cccc3)(Cc1ccccc1)CC

InChI:

InChI=1/C24H26N2/c1-3-25(17-19-10-6-5-7-11-19)18-20-14-15-24-22(16-20)21-12-8-9-13-23(21)26(24)4-2/h5-16H,3-4,17-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5814 kcal/mol

Physical Properties
Molecular Weight: 343.494 g/mol	logS: -5.68485	SlogP: 5.2186	Reactive groups: 0

Topological Properties
Globularity: 0.108461	Sterimol/B1: 2.51563	Sterimol/B2: 2.84157	Sterimol/B3: 5.66774
Sterimol/B4: 7.87849	Sterimol/L: 16.3319

Surface and Volume Properties
Accessible surface: 639.492	Positive charged surface: 402.564	Negative charged surface: 226.538	Volume: 376.625
Hydrophobic surface: 581.292	Hydrophilic surface: 58.2

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00690756
CHEMBRIDGE-ZINC01226435