MMsINC Database Search


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MMsINC code: MMs00626052

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3C)c1CC)cccc2

InChI:

InChI=1/C17H18N2/c1-3-17-18-15-10-6-7-11-16(15)19(17)12-14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7716 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -4.11008	SlogP: 3.64089	Reactive groups: 0

Topological Properties
Globularity: 0.26739	Sterimol/B1: 2.55092	Sterimol/B2: 3.26133	Sterimol/B3: 5.55746
Sterimol/B4: 9.20988	Sterimol/L: 12.116

Surface and Volume Properties
Accessible surface: 500.339	Positive charged surface: 314.214	Negative charged surface: 186.125	Volume: 274
Hydrophobic surface: 437.658	Hydrophilic surface: 62.681

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

MMs00626053
CHEMBRIDGE-ZINC00468981