MMsINC Database Search


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MMsINC code: MMs03272404

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

n1c2c(cccc2C(C)C)ccc1

InChI:

InChI=1/C12H13N/c1-9(2)11-7-3-5-10-6-4-8-13-12(10)11/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4154 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -3.16433	SlogP: 3.3582	Reactive groups: 0

Topological Properties
Globularity: 0.123147	Sterimol/B1: 2.37286	Sterimol/B2: 4.09718	Sterimol/B3: 4.87633
Sterimol/B4: 5.51771	Sterimol/L: 10.7235

Surface and Volume Properties
Accessible surface: 384.959	Positive charged surface: 251.729	Negative charged surface: 127.694	Volume: 188.75
Hydrophobic surface: 333.757	Hydrophilic surface: 51.202

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.