MMsINC Database Search


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MMsINC code: MMs02378917

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N1c2c(cccc2)C(C)(C)C1C(C)C

InChI:

InChI=1/C13H19N/c1-9(2)12-13(3,4)10-7-5-6-8-11(10)14-12/h5-9,12,14H,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6592 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.4995	SlogP: 3.4143	Reactive groups: 0

Topological Properties
Globularity: 0.225973	Sterimol/B1: 2.27428	Sterimol/B2: 3.22142	Sterimol/B3: 4.92918
Sterimol/B4: 5.61485	Sterimol/L: 11.6895

Surface and Volume Properties
Accessible surface: 401.743	Positive charged surface: 265.429	Negative charged surface: 136.314	Volume: 212.875
Hydrophobic surface: 320.043	Hydrophilic surface: 81.7

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

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.