MMsINC Database Search


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MMsINC code: MMs01746205

Type: Neutral
Formula: C₁₇H₂₅N₂O+

SMILES:

O(C(CC[N+](C)(C)C)C)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C17H25N2O/c1-13-12-17(18-16-9-7-6-8-15(13)16)20-14(2)10-11-19(3,4)5/h6-9,12,14H,10-11H2,1-5H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3814 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.10547	SlogP: 3.40682	Reactive groups: 0

Topological Properties
Globularity: 0.122491	Sterimol/B1: 2.35867	Sterimol/B2: 3.99845	Sterimol/B3: 4.82144
Sterimol/B4: 7.09177	Sterimol/L: 15.3182

Surface and Volume Properties
Accessible surface: 556.147	Positive charged surface: 413.897	Negative charged surface: 136.939	Volume: 296.5
Hydrophobic surface: 465.695	Hydrophilic surface: 90.452

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

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.