MMsINC Database Search


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MMsINC code: MMs03505902

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N#CC(CC(C)c1ccccc1)(C)C

InChI:

InChI=1/C13H17N/c1-11(9-13(2,3)10-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5848 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -3.11318	SlogP: 3.72998	Reactive groups: 0

Topological Properties
Globularity: 0.312149	Sterimol/B1: 2.05432	Sterimol/B2: 3.3582	Sterimol/B3: 3.99784
Sterimol/B4: 6.90643	Sterimol/L: 10.9508

Surface and Volume Properties
Accessible surface: 392.833	Positive charged surface: 254.755	Negative charged surface: 138.078	Volume: 213.25
Hydrophobic surface: 309.276	Hydrophilic surface: 83.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.