MMsINC Database Search


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MMsINC code: MMs00682818

Type: Neutral
Formula: C₂₂H₂₁N₂+

SMILES:

[nH+]1c2c(n(Cc3ccc(cc3)C)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H20N2/c1-17-11-13-19(14-12-17)16-24-21-10-6-5-9-20(21)23-22(24)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5487 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -5.55077	SlogP: 4.66929	Reactive groups: 0

Topological Properties
Globularity: 0.159298	Sterimol/B1: 2.16323	Sterimol/B2: 3.46991	Sterimol/B3: 4.31597
Sterimol/B4: 10.3897	Sterimol/L: 14.3505

Surface and Volume Properties
Accessible surface: 573.321	Positive charged surface: 357.899	Negative charged surface: 215.421	Volume: 334.75
Hydrophobic surface: 534.471	Hydrophilic surface: 38.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00682819
CHEMBRIDGE-ZINC01183317