MMsINC Database Search


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MMsINC code: MMs02289115

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N#CC(C(CCC)C)c1ccccc1

InChI:

InChI=1/C13H17N/c1-3-7-11(2)13(10-14)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7H2,1-2H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.876 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -4.05993	SlogP: 3.72998	Reactive groups: 0

Topological Properties
Globularity: 0.205181	Sterimol/B1: 2.1519	Sterimol/B2: 3.75313	Sterimol/B3: 3.8486
Sterimol/B4: 8.14274	Sterimol/L: 11.0271

Surface and Volume Properties
Accessible surface: 424.029	Positive charged surface: 258.086	Negative charged surface: 165.943	Volume: 215.5
Hydrophobic surface: 320.11	Hydrophilic surface: 103.919

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.