MMsINC Database Search


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MMsINC code: MMs02328658

Type: Neutral
Formula: C₁₀H₁₇N₂+

SMILES:

[NH3+]C(Cc1ccc(N)cc1)(C)C

InChI:

InChI=1/C10H16N2/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9141 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -1.46218	SlogP: 0.83177	Reactive groups: 0

Topological Properties
Globularity: 0.120387	Sterimol/B1: 2.23919	Sterimol/B2: 2.39061	Sterimol/B3: 4.17731
Sterimol/B4: 4.91593	Sterimol/L: 11.8842

Surface and Volume Properties
Accessible surface: 390.445	Positive charged surface: 288.131	Negative charged surface: 102.315	Volume: 189
Hydrophobic surface: 237.575	Hydrophilic surface: 152.87

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

MMs02328659
NCID-ZINC01698308