MMsINC Database Search


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MMsINC code: MMs00126069

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[n+]1(c2cc(C)c(cc2[nH]c1)C)C

InChI:

InChI=1/C10H12N2/c1-7-4-9-10(5-8(7)2)12(3)6-11-9/h4-6H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4238 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -2.62204	SlogP: 1.96844	Reactive groups: 0

Topological Properties
Globularity: 0.0293769	Sterimol/B1: 2.10135	Sterimol/B2: 2.51213	Sterimol/B3: 3.3412
Sterimol/B4: 5.12875	Sterimol/L: 10.8118

Surface and Volume Properties
Accessible surface: 368.687	Positive charged surface: 284.253	Negative charged surface: 84.4348	Volume: 172.875
Hydrophobic surface: 274.441	Hydrophilic surface: 94.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.