MMsINC Database Search


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MMsINC code: MMs00012199

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

N#CC1(CC1)c1ccc(cc1)C

InChI:

InChI=1/C11H11N/c1-9-2-4-10(5-3-9)11(8-12)6-7-11/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0371 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.5727	SlogP: 2.5502	Reactive groups: 0

Topological Properties
Globularity: 0.0732629	Sterimol/B1: 3.14817	Sterimol/B2: 3.2668	Sterimol/B3: 3.46699
Sterimol/B4: 4.56605	Sterimol/L: 10.9277

Surface and Volume Properties
Accessible surface: 372.893	Positive charged surface: 194.54	Negative charged surface: 178.353	Volume: 174.875
Hydrophobic surface: 268.38	Hydrophilic surface: 104.513

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.