MMsINC Database Search


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MMsINC code: MMs02235957

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[n+]1(cc(C)c(cc1)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H19N2/c1-13-7-9-19(12-14(13)2)10-8-15-11-18-17-6-4-3-5-16(15)17/h3-7,9,11-12,18H,8,10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0641 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -2.75002	SlogP: 3.58131	Reactive groups: 0

Topological Properties
Globularity: 0.0210452	Sterimol/B1: 2.51849	Sterimol/B2: 3.00961	Sterimol/B3: 3.39855
Sterimol/B4: 5.68595	Sterimol/L: 15.6057

Surface and Volume Properties
Accessible surface: 515.427	Positive charged surface: 338.702	Negative charged surface: 171.727	Volume: 270.125
Hydrophobic surface: 438.333	Hydrophilic surface: 77.094

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: no related molecules available.