MMsINC Database Search


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MMsINC code: MMs03287371

Type: Neutral
Formula: C₁₄H₁₉N

SMILES:

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

InChI:

InChI=1/C14H19N/c1-4-12(5-2)14(3,11-15)13-9-7-6-8-10-13/h6-10,12H,4-5H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.551 kcal/mol

Physical Properties
Molecular Weight: 201.313 g/mol	logS: -4.2617	SlogP: 3.90408	Reactive groups: 0

Topological Properties
Globularity: 0.242507	Sterimol/B1: 2.65698	Sterimol/B2: 2.70038	Sterimol/B3: 5.16546
Sterimol/B4: 5.49772	Sterimol/L: 12.3193

Surface and Volume Properties
Accessible surface: 416.523	Positive charged surface: 242.972	Negative charged surface: 173.55	Volume: 223.5
Hydrophobic surface: 319.886	Hydrophilic surface: 96.637

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.