MMsINC Database Search


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MMsINC code: MMs03313326

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

Nc1ccc(cc1)C=1C=CCC=1

InChI:

InChI=1/C11H11N/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h1,3-8H,2,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.93 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.44476	SlogP: 2.6121	Reactive groups: 0

Topological Properties
Globularity: 0.0654913	Sterimol/B1: 2.36834	Sterimol/B2: 2.60161	Sterimol/B3: 3.47707
Sterimol/B4: 4.64395	Sterimol/L: 12.0412

Surface and Volume Properties
Accessible surface: 370.667	Positive charged surface: 243.382	Negative charged surface: 127.286	Volume: 172.375
Hydrophobic surface: 271.381	Hydrophilic surface: 99.286

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.