MMsINC Database Search


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MMsINC code: MMs03211837

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

n1c2c(cc(cc2)C(CC)C)ccc1

InChI:

InChI=1/C13H15N/c1-3-10(2)11-6-7-13-12(9-11)5-4-8-14-13/h4-10H,3H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2362 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.993	SlogP: 3.7483	Reactive groups: 0

Topological Properties
Globularity: 0.088595	Sterimol/B1: 2.47126	Sterimol/B2: 3.37898	Sterimol/B3: 4.74854
Sterimol/B4: 4.92611	Sterimol/L: 13.0771

Surface and Volume Properties
Accessible surface: 406.667	Positive charged surface: 268.546	Negative charged surface: 132.988	Volume: 205.125
Hydrophobic surface: 345.355	Hydrophilic surface: 61.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.