MMsINC Database Search


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MMsINC code: MMs02845416

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

n1c2cc(ccc2ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6163 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.96256	SlogP: 2.79717	Reactive groups: 0

Topological Properties
Globularity: 0.0504459	Sterimol/B1: 2.07516	Sterimol/B2: 3.34435	Sterimol/B3: 3.43762
Sterimol/B4: 4.6115	Sterimol/L: 12.1392

Surface and Volume Properties
Accessible surface: 362.558	Positive charged surface: 229.6	Negative charged surface: 127.78	Volume: 170.125
Hydrophobic surface: 318.833	Hydrophilic surface: 43.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.