MMsINC Database Search


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MMsINC code: MMs02442873

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

N#CC(C(\C=C/C)C)c1ccccc1

InChI:

InChI=1/C13H15N/c1-3-7-11(2)13(10-14)12-8-5-4-6-9-12/h3-9,11,13H,1-2H3/b7-3-/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1115 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.52251	SlogP: 3.50598	Reactive groups: 0

Topological Properties
Globularity: 0.165252	Sterimol/B1: 2.82177	Sterimol/B2: 3.4337	Sterimol/B3: 5.13421
Sterimol/B4: 5.19345	Sterimol/L: 12.1541

Surface and Volume Properties
Accessible surface: 413.834	Positive charged surface: 234.236	Negative charged surface: 179.598	Volume: 211.375
Hydrophobic surface: 318.679	Hydrophilic surface: 95.155

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.