MMsINC Database Search


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MMsINC code: MMs01304966

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[N+]1(c2c(cccc2)C(CC1C)C)(C)C

InChI:

InChI=1/C13H20N/c1-10-9-11(2)14(3,4)13-8-6-5-7-12(10)13/h5-8,10-11H,9H2,1-4H3/q+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9369 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.40998	SlogP: 3.1492	Reactive groups: 0

Topological Properties
Globularity: 0.360118	Sterimol/B1: 2.97966	Sterimol/B2: 3.14275	Sterimol/B3: 4.29505
Sterimol/B4: 7.09925	Sterimol/L: 9.74706

Surface and Volume Properties
Accessible surface: 391.05	Positive charged surface: 289.648	Negative charged surface: 101.402	Volume: 213
Hydrophobic surface: 322.615	Hydrophilic surface: 68.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.