MMsINC Database Search


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MMsINC code: MMs00839570

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[NH+](Cc1ccccc1)(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C17H18N2/c1-19(12-14-7-3-2-4-8-14)13-15-11-18-17-10-6-5-9-16(15)17/h2-11,18H,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2752 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.28974	SlogP: 2.9156	Reactive groups: 0

Topological Properties
Globularity: 0.0809522	Sterimol/B1: 2.08633	Sterimol/B2: 2.87821	Sterimol/B3: 4.46473
Sterimol/B4: 6.72226	Sterimol/L: 14.5323

Surface and Volume Properties
Accessible surface: 507.356	Positive charged surface: 324.934	Negative charged surface: 177.767	Volume: 271.625
Hydrophobic surface: 434.706	Hydrophilic surface: 72.65

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

MMs00839571
CHEMDIV-ZINC00205714