MMsINC Database Search


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MMsINC code: MMs03444722

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N#CC(C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C13H17N/c1-4-10(2)12-5-7-13(8-6-12)11(3)9-14/h5-8,10-11H,4H2,1-3H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5946 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -4.01863	SlogP: 3.82718	Reactive groups: 0

Topological Properties
Globularity: 0.128227	Sterimol/B1: 2.49677	Sterimol/B2: 3.11051	Sterimol/B3: 4.29748
Sterimol/B4: 4.54597	Sterimol/L: 12.8591

Surface and Volume Properties
Accessible surface: 434.353	Positive charged surface: 267.631	Negative charged surface: 166.722	Volume: 216.375
Hydrophobic surface: 302.67	Hydrophilic surface: 131.683

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.