MMsINC Database Search


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MMsINC code: MMs02260654

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[n+]12c(n(C)c(c1)C)c(ccc2)C

InChI:

InChI=1/C10H13N2/c1-8-5-4-6-12-7-9(2)11(3)10(8)12/h4-7H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3869 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -1.95077	SlogP: 1.73984	Reactive groups: 0

Topological Properties
Globularity: 0.0374282	Sterimol/B1: 1.969	Sterimol/B2: 2.11134	Sterimol/B3: 2.50491
Sterimol/B4: 6.7755	Sterimol/L: 10.4785

Surface and Volume Properties
Accessible surface: 365.248	Positive charged surface: 279.153	Negative charged surface: 86.0952	Volume: 173
Hydrophobic surface: 299.473	Hydrophilic surface: 65.775

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.