MMsINC Database Search


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MMsINC code: MMs02877725

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

N#CC(CC(C)C)c1ccccc1

InChI:

InChI=1/C12H15N/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2428 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -3.54471	SlogP: 3.33988	Reactive groups: 0

Topological Properties
Globularity: 0.127355	Sterimol/B1: 2.38769	Sterimol/B2: 3.17951	Sterimol/B3: 5.08478
Sterimol/B4: 5.18042	Sterimol/L: 12.3892

Surface and Volume Properties
Accessible surface: 410.198	Positive charged surface: 235.762	Negative charged surface: 174.436	Volume: 197.625
Hydrophobic surface: 308.685	Hydrophilic surface: 101.513

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.