MMsINC Database Search


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MMsINC code: MMs02336704

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

[nH]1cc(c2c1cccc2)C(C)=C

InChI:

InChI=1/C11H11N/c1-8(2)10-7-12-11-6-4-3-5-9(10)11/h3-7,12H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9742 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.78842	SlogP: 3.201	Reactive groups: 0

Topological Properties
Globularity: 0.111945	Sterimol/B1: 2.32674	Sterimol/B2: 4.0229	Sterimol/B3: 4.47951
Sterimol/B4: 4.66688	Sterimol/L: 11.1672

Surface and Volume Properties
Accessible surface: 367.694	Positive charged surface: 207.976	Negative charged surface: 155.352	Volume: 170.875
Hydrophobic surface: 289.92	Hydrophilic surface: 77.774

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.