MMsINC Database Search


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MMsINC code: MMs02300377

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

N#CC(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15N/c1-13(14-8-4-2-5-9-14)16(12-17)15-10-6-3-7-11-15/h2-11,13,16H,1H3/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4252 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.01643	SlogP: 4.09748	Reactive groups: 0

Topological Properties
Globularity: 0.105463	Sterimol/B1: 2.36697	Sterimol/B2: 3.04485	Sterimol/B3: 4.36724
Sterimol/B4: 6.39962	Sterimol/L: 14.2472

Surface and Volume Properties
Accessible surface: 452.216	Positive charged surface: 243.807	Negative charged surface: 208.409	Volume: 240.75
Hydrophobic surface: 377.811	Hydrophilic surface: 74.405

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