MMsINC Database Search


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MMsINC code: MMs02360742

Type: Neutral
Formula: C₁₆H₁₉N

SMILES:

Nc1cc(ccc1)CCCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2642 kcal/mol

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

Topological Properties
Globularity: 0.0312409	Sterimol/B1: 2.80108	Sterimol/B2: 3.41109	Sterimol/B3: 3.86863
Sterimol/B4: 4.30932	Sterimol/L: 16.4532

Surface and Volume Properties
Accessible surface: 505.521	Positive charged surface: 318.91	Negative charged surface: 186.611	Volume: 252.625
Hydrophobic surface: 445.499	Hydrophilic surface: 60.022

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.