MMsINC Database Search


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MMsINC code: MMs02233681

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

[nH]1cccc1Cc1ccc(cc1)C

InChI:

InChI=1/C12H13N/c1-10-4-6-11(7-5-10)9-12-3-2-8-13-12/h2-8,13H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3288 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -2.25787	SlogP: 2.91389	Reactive groups: 0

Topological Properties
Globularity: 0.135135	Sterimol/B1: 2.42496	Sterimol/B2: 3.60491	Sterimol/B3: 3.67197
Sterimol/B4: 4.49028	Sterimol/L: 12.1715

Surface and Volume Properties
Accessible surface: 399.337	Positive charged surface: 236.788	Negative charged surface: 162.549	Volume: 190.25
Hydrophobic surface: 346.456	Hydrophilic surface: 52.881

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.