MMsINC Database Search


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MMsINC code: MMs00008237

Type: Neutral
Formula: C₈H₁₁N

SMILES:

Nc1ccc(cc1C)C

InChI:

InChI=1/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6879 kcal/mol

Physical Properties
Molecular Weight: 121.183 g/mol	logS: -1.74015	SlogP: 1.88564	Reactive groups: 0

Topological Properties
Globularity: 0.0335938	Sterimol/B1: 2.5122	Sterimol/B2: 2.51321	Sterimol/B3: 3.56577
Sterimol/B4: 4.69665	Sterimol/L: 9.53454

Surface and Volume Properties
Accessible surface: 318.333	Positive charged surface: 204.142	Negative charged surface: 114.191	Volume: 139.75
Hydrophobic surface: 266.234	Hydrophilic surface: 52.099

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.