MMsINC Database Search


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MMsINC code: MMs02221234

Type: Neutral
Formula: C₂₀H₂₇N₂+

SMILES:

[NH+](Cc1ccc(Nc2ccccc2)cc1)(C)C1CCCCC1

InChI:

InChI=1/C20H26N2/c1-22(20-10-6-3-7-11-20)16-17-12-14-19(15-13-17)21-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,20-21H,3,6-7,10-11,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7459 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -4.3234	SlogP: 4.044	Reactive groups: 0

Topological Properties
Globularity: 0.046852	Sterimol/B1: 2.35214	Sterimol/B2: 2.64846	Sterimol/B3: 3.98414
Sterimol/B4: 6.84101	Sterimol/L: 17.8456

Surface and Volume Properties
Accessible surface: 589.975	Positive charged surface: 426.997	Negative charged surface: 162.978	Volume: 331.625
Hydrophobic surface: 547.128	Hydrophilic surface: 42.847

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02221235
NCID-ZINC01558195