MMsINC Database Search


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MMsINC code: MMs02376022

Type: Neutral
Formula: C₁₆H₂₃N

SMILES:

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

InChI:

InChI=1/C16H23N/c1-5-14(6-2)16(12-17,13(3)4)15-10-8-7-9-11-15/h7-11,13-14H,5-6H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.534 kcal/mol

Physical Properties
Molecular Weight: 229.367 g/mol	logS: -5.29214	SlogP: 4.54018	Reactive groups: 0

Topological Properties
Globularity: 0.374059	Sterimol/B1: 3.54957	Sterimol/B2: 4.23807	Sterimol/B3: 4.9422
Sterimol/B4: 5.88693	Sterimol/L: 11.7123

Surface and Volume Properties
Accessible surface: 439.815	Positive charged surface: 264.034	Negative charged surface: 175.781	Volume: 254.375
Hydrophobic surface: 332.506	Hydrophilic surface: 107.309

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.