MMsINC Database Search


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MMsINC code: MMs03878806

Type: Neutral
Formula: C₁₆H₂₅N

SMILES:

N(C(CCCCCC)CC=C)c1ccccc1

InChI:

InChI=1/C16H25N/c1-3-5-6-8-12-15(11-4-2)17-16-13-9-7-10-14-16/h4,7,9-10,13-15,17H,2-3,5-6,8,11-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2294 kcal/mol

Physical Properties
Molecular Weight: 231.383 g/mol	logS: -4.4628	SlogP: 5.0136	Reactive groups: 0

Topological Properties
Globularity: 0.0825915	Sterimol/B1: 3.67932	Sterimol/B2: 3.93822	Sterimol/B3: 4.37306
Sterimol/B4: 5.83172	Sterimol/L: 15.4253

Surface and Volume Properties
Accessible surface: 532.642	Positive charged surface: 373.174	Negative charged surface: 159.468	Volume: 276.5
Hydrophobic surface: 458.129	Hydrophilic surface: 74.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.