MMsINC Database Search


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MMsINC code: MMs02147724

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

[nH]1c2CCCc2c2c1cccc2

InChI:

InChI=1/C11H11N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-2,4,6,12H,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6031 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.24837	SlogP: 2.65654	Reactive groups: 0

Topological Properties
Globularity: 0.0353216	Sterimol/B1: 2.637	Sterimol/B2: 2.82906	Sterimol/B3: 2.83793
Sterimol/B4: 5.08944	Sterimol/L: 11.4751

Surface and Volume Properties
Accessible surface: 361.435	Positive charged surface: 243.538	Negative charged surface: 112.054	Volume: 167.25
Hydrophobic surface: 327.639	Hydrophilic surface: 33.796

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.