MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00024692

Type: Neutral
Formula: C₁₄H₁₇N

SMILES:

[nH]1c2CCCCCCc2c2c1cccc2

InChI:

InChI=1/C14H17N/c1-2-4-9-13-11(7-3-1)12-8-5-6-10-14(12)15-13/h5-6,8,10,15H,1-4,7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6871 kcal/mol

Physical Properties
Molecular Weight: 199.297 g/mol	logS: -3.79403	SlogP: 3.82684	Reactive groups: 0

Topological Properties
Globularity: 0.112515	Sterimol/B1: 2.80153	Sterimol/B2: 3.42074	Sterimol/B3: 3.44584
Sterimol/B4: 5.11238	Sterimol/L: 12.0909

Surface and Volume Properties
Accessible surface: 409.744	Positive charged surface: 281.497	Negative charged surface: 123.806	Volume: 213.75
Hydrophobic surface: 384.951	Hydrophilic surface: 24.793

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.