MMsINC Database Search


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MMsINC code: MMs03237006

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

[nH]1c2c(cc(cc2)CCCC)c2c1cccc2

InChI:

InChI=1/C16H17N/c1-2-3-6-12-9-10-16-14(11-12)13-7-4-5-8-15(13)17-16/h4-5,7-11,17H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8076 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -5.54104	SlogP: 4.66367	Reactive groups: 0

Topological Properties
Globularity: 0.0449644	Sterimol/B1: 2.17567	Sterimol/B2: 3.58931	Sterimol/B3: 4.28041
Sterimol/B4: 6.05677	Sterimol/L: 15.5685

Surface and Volume Properties
Accessible surface: 483.554	Positive charged surface: 290.419	Negative charged surface: 180.682	Volume: 242.375
Hydrophobic surface: 437.199	Hydrophilic surface: 46.355

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.