MMsINC Database Search


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MMsINC code: MMs00342424

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[NH2+](CCc1c2c([nH]c1)cccc2)C\C=C\c1ccccc1

InChI:

InChI=1/C19H20N2/c1-2-7-16(8-3-1)9-6-13-20-14-12-17-15-21-19-11-5-4-10-18(17)19/h1-11,15,20-21H,12-14H2/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2101 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -3.72608	SlogP: 2.98717	Reactive groups: 0

Topological Properties
Globularity: 0.0363574	Sterimol/B1: 2.9165	Sterimol/B2: 4.1557	Sterimol/B3: 4.60345
Sterimol/B4: 4.96368	Sterimol/L: 19.1735

Surface and Volume Properties
Accessible surface: 592.173	Positive charged surface: 382.627	Negative charged surface: 205.061	Volume: 303.5
Hydrophobic surface: 501.081	Hydrophilic surface: 91.092

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

MMs00342425
ASINEX-ZINC04488621