MMsINC Database Search


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MMsINC code: MMs00424648

Type: Neutral
Formula: C₁₀H₁₁N

SMILES:

N(CC#CC)c1ccccc1

InChI:

InChI=1/C10H11N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8732 kcal/mol

Physical Properties
Molecular Weight: 145.205 g/mol	logS: -2.43039	SlogP: 2.12181	Reactive groups: 0

Topological Properties
Globularity: 0.0133948	Sterimol/B1: 2.37553	Sterimol/B2: 2.37682	Sterimol/B3: 3.54818
Sterimol/B4: 3.90003	Sterimol/L: 13.6295

Surface and Volume Properties
Accessible surface: 381.375	Positive charged surface: 218.522	Negative charged surface: 162.853	Volume: 166.625
Hydrophobic surface: 311.515	Hydrophilic surface: 69.86

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

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.