MMsINC Database Search


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MMsINC code: MMs02377619

Type: Neutral
Formula: C₁₅H₁₇N₂+

SMILES:

[N+](C)(C)(C)c1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C15H17N2/c1-17(2,3)11-8-9-13-12-6-4-5-7-14(12)16-15(13)10-11/h4-10,16H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4633 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -3.31849	SlogP: 3.5178	Reactive groups: 0

Topological Properties
Globularity: 0.0493748	Sterimol/B1: 2.91446	Sterimol/B2: 3.57298	Sterimol/B3: 3.57549
Sterimol/B4: 5.12558	Sterimol/L: 13.9864

Surface and Volume Properties
Accessible surface: 451.865	Positive charged surface: 313.321	Negative charged surface: 126.339	Volume: 236.75
Hydrophobic surface: 375.804	Hydrophilic surface: 76.061

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.