MMsINC Database Search


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MMsINC code: MMs00306203

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

n1cc(ccc1\C=C\c1ccccc1)CCC

InChI:

InChI=1/C16H17N/c1-2-6-15-10-12-16(17-13-15)11-9-14-7-4-3-5-8-14/h3-5,7-13H,2,6H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.636 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -3.71785	SlogP: 4.20447	Reactive groups: 0

Topological Properties
Globularity: 0.0180774	Sterimol/B1: 2.47115	Sterimol/B2: 3.3204	Sterimol/B3: 3.47033
Sterimol/B4: 4.52175	Sterimol/L: 17.2898

Surface and Volume Properties
Accessible surface: 494.044	Positive charged surface: 306.294	Negative charged surface: 187.75	Volume: 246.125
Hydrophobic surface: 458.475	Hydrophilic surface: 35.569

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.