MMsINC Database Search


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MMsINC code: MMs00543135

Type: Neutral
Formula: C₁₅H₂₃N₂+

SMILES:

[NH3+]CCc1c2cc(ccc2[nH]c1C)C(C)(C)C

InChI:

InChI=1/C15H22N2/c1-10-12(7-8-16)13-9-11(15(2,3)4)5-6-14(13)17-10/h5-6,9,17H,7-8,16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3304 kcal/mol

Physical Properties
Molecular Weight: 231.363 g/mol	logS: -3.70975	SlogP: 2.55819	Reactive groups: 0

Topological Properties
Globularity: 0.0818992	Sterimol/B1: 3.21847	Sterimol/B2: 3.49458	Sterimol/B3: 3.71845
Sterimol/B4: 6.89177	Sterimol/L: 12.9495

Surface and Volume Properties
Accessible surface: 499.65	Positive charged surface: 370.951	Negative charged surface: 123.58	Volume: 262.375
Hydrophobic surface: 344.192	Hydrophilic surface: 155.458

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

MMs00543136
CHEMBLOCK-ZINC04127206