MMsINC Database Search


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MMsINC code: MMs02351497

Type: Neutral
Formula: C₁₆H₁₉N

SMILES:

Nc1ccc(cc1)CCCCc1ccccc1

InChI:

InChI=1/C16H19N/c17-16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1866 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -4.6275	SlogP: 3.83414	Reactive groups: 0

Topological Properties
Globularity: 0.0310862	Sterimol/B1: 2.88065	Sterimol/B2: 3.31157	Sterimol/B3: 3.62363
Sterimol/B4: 3.62365	Sterimol/L: 17.257

Surface and Volume Properties
Accessible surface: 504.145	Positive charged surface: 318.056	Negative charged surface: 186.089	Volume: 253.25
Hydrophobic surface: 444.363	Hydrophilic surface: 59.782

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.