MMsINC Database Search


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MMsINC code: MMs02093713

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

n1c2c(cc(C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4094 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.44728	SlogP: 2.85164	Reactive groups: 0

Topological Properties
Globularity: 0.0205755	Sterimol/B1: 2.10304	Sterimol/B2: 2.51199	Sterimol/B3: 2.59211
Sterimol/B4: 5.34639	Sterimol/L: 10.7537

Surface and Volume Properties
Accessible surface: 362.923	Positive charged surface: 211.312	Negative charged surface: 146.019	Volume: 170
Hydrophobic surface: 343.653	Hydrophilic surface: 19.27

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.