MMsINC Database Search


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MMsINC code: MMs03210226

Type: Neutral
Formula: C₁₆H₂₇N

SMILES:

Nc1ccc(cc1)CCCCCCCC(C)C

InChI:

InChI=1/C16H27N/c1-14(2)8-6-4-3-5-7-9-15-10-12-16(17)13-11-15/h10-14H,3-9,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.56 kcal/mol

Physical Properties
Molecular Weight: 233.399 g/mol	logS: -6.21666	SlogP: 4.80787	Reactive groups: 0

Topological Properties
Globularity: 0.0385325	Sterimol/B1: 3.19121	Sterimol/B2: 3.20515	Sterimol/B3: 3.66607
Sterimol/B4: 4.1222	Sterimol/L: 19.1384

Surface and Volume Properties
Accessible surface: 550.336	Positive charged surface: 413.908	Negative charged surface: 136.428	Volume: 279.125
Hydrophobic surface: 447.413	Hydrophilic surface: 102.923

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.