MMsINC Database Search


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MMsINC code: MMs03237003

Type: Neutral
Formula: C₁₆H₂₁N

SMILES:

[nH]1c2CCCCc2c2cc(ccc12)CCCC

InChI:

InChI=1/C16H21N/c1-2-3-6-12-9-10-16-14(11-12)13-7-4-5-8-15(13)17-16/h9-11,17H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7676 kcal/mol

Physical Properties
Molecular Weight: 227.351 g/mol	logS: -4.78317	SlogP: 4.38921	Reactive groups: 0

Topological Properties
Globularity: 0.051259	Sterimol/B1: 2.19402	Sterimol/B2: 3.21361	Sterimol/B3: 4.26204
Sterimol/B4: 6.31136	Sterimol/L: 15.5719

Surface and Volume Properties
Accessible surface: 490.027	Positive charged surface: 365.505	Negative charged surface: 119.06	Volume: 251.625
Hydrophobic surface: 437.987	Hydrophilic surface: 52.04

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.