MMsINC Database Search


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MMsINC code: MMs00024490

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

[nH]1c2CCCCCc2c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0917 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.27881	SlogP: 3.43674	Reactive groups: 0

Topological Properties
Globularity: 0.0631178	Sterimol/B1: 2.79627	Sterimol/B2: 2.99721	Sterimol/B3: 3.18285
Sterimol/B4: 5.1794	Sterimol/L: 12.3444

Surface and Volume Properties
Accessible surface: 392.061	Positive charged surface: 265.831	Negative charged surface: 120.387	Volume: 199.125
Hydrophobic surface: 365.495	Hydrophilic surface: 26.566

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.