MMsINC Database Search


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MMsINC code: MMs00323375

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[NH2+](Cc1c2c([nH]c1)cccc2)CCc1ccccc1

InChI:

InChI=1/C17H18N2/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8419 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.22026	SlogP: 2.74037	Reactive groups: 0

Topological Properties
Globularity: 0.0308899	Sterimol/B1: 3.01194	Sterimol/B2: 3.23189	Sterimol/B3: 4.24551
Sterimol/B4: 5.21741	Sterimol/L: 16.878

Surface and Volume Properties
Accessible surface: 527.966	Positive charged surface: 332.993	Negative charged surface: 190.542	Volume: 274.875
Hydrophobic surface: 452.862	Hydrophilic surface: 75.104

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

MMs00323376
ASINEX-ZINC04298693