MMsINC Database Search


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MMsINC code: MMs00075748

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[nH+]1c2c(n(C(C)C)c1Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1944 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.96337	SlogP: 3.72257	Reactive groups: 0

Topological Properties
Globularity: 0.18077	Sterimol/B1: 2.47049	Sterimol/B2: 3.26169	Sterimol/B3: 5.08238
Sterimol/B4: 6.61256	Sterimol/L: 13.6119

Surface and Volume Properties
Accessible surface: 491.384	Positive charged surface: 315.556	Negative charged surface: 175.828	Volume: 274
Hydrophobic surface: 421.952	Hydrophilic surface: 69.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00075749
ASINEX-ZINC00104890