MMsINC Database Search


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MMsINC code: MMs01821547

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

N(CCCCCC)c1cc(ccc1)C

InChI:

InChI=1/C13H21N/c1-3-4-5-6-10-14-13-9-7-8-12(2)11-13/h7-9,11,14H,3-6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4404 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -3.7299	SlogP: 3.98722	Reactive groups: 0

Topological Properties
Globularity: 0.017702	Sterimol/B1: 2.37669	Sterimol/B2: 2.51038	Sterimol/B3: 3.26787
Sterimol/B4: 4.81586	Sterimol/L: 16.9749

Surface and Volume Properties
Accessible surface: 480.842	Positive charged surface: 346.045	Negative charged surface: 134.797	Volume: 229.25
Hydrophobic surface: 438.142	Hydrophilic surface: 42.7

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.