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MMsINC code: MMs01787630

Type: Neutral
Formula: C₁₇H₂₅N₂+

SMILES:

[NH3+]CCC1C(C1(C)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C17H24N2/c1-11-15(16-13(9-10-18)17(16,2)3)12-7-5-6-8-14(12)19(11)4/h5-8,13,16H,9-10,18H2,1-4H3/p+1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6879 kcal/mol

Physical Properties
Molecular Weight: 257.401 g/mol	logS: -3.43134	SlogP: 3.21752	Reactive groups: 0

Topological Properties
Globularity: 0.156963	Sterimol/B1: 2.31192	Sterimol/B2: 3.04303	Sterimol/B3: 4.62981
Sterimol/B4: 7.77018	Sterimol/L: 13.1587

Surface and Volume Properties
Accessible surface: 505.449	Positive charged surface: 382.522	Negative charged surface: 119.957	Volume: 290.25
Hydrophobic surface: 425.229	Hydrophilic surface: 80.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs01787631
IBS-ZINC02111438