MMsINC Database Search


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MMsINC code: MMs02212778

Type: Neutral
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+](CCCN1Cc2c(Cc3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C19H24N2/c1-20(2)12-7-13-21-15-18-10-4-3-8-16(18)14-17-9-5-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.52 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.31289	SlogP: 2.39837	Reactive groups: 0

Topological Properties
Globularity: 0.235029	Sterimol/B1: 3.06426	Sterimol/B2: 4.99461	Sterimol/B3: 5.05974
Sterimol/B4: 7.67274	Sterimol/L: 12.4423

Surface and Volume Properties
Accessible surface: 555.917	Positive charged surface: 416.38	Negative charged surface: 139.537	Volume: 316.125
Hydrophobic surface: 487.166	Hydrophilic surface: 68.751

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02212779
NCID-ZINC00001972