MMsINC Database Search


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MMsINC code: MMs02291381

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[NH+](Cc1c2c([nH]c1-c1ccccc1)cccc2)(C)C

InChI:

InChI=1/C17H18N2/c1-19(2)12-15-14-10-6-7-11-16(14)18-17(15)13-8-4-3-5-9-13/h3-11,18H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5381 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.91702	SlogP: 2.7458	Reactive groups: 0

Topological Properties
Globularity: 0.150236	Sterimol/B1: 2.2196	Sterimol/B2: 3.09573	Sterimol/B3: 5.27473
Sterimol/B4: 7.01167	Sterimol/L: 13.7976

Surface and Volume Properties
Accessible surface: 496.7	Positive charged surface: 343.479	Negative charged surface: 150.507	Volume: 272.75
Hydrophobic surface: 430.823	Hydrophilic surface: 65.877

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

MMs02291382
NCID-ZINC01652112