MMsINC Database Search


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MMsINC code: MMs00001482

Type: Tautomer
Formula: C₁₃H₁₉N

SMILES:

N1CCCC1C(CC)c1ccccc1

InChI:

InChI=1/C13H19N/c1-2-12(13-9-6-10-14-13)11-7-4-3-5-8-11/h3-5,7-8,12-14H,2,6,9-10H2,1H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0104 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.45622	SlogP: 2.9322	Reactive groups: 0

Topological Properties
Globularity: 0.326954	Sterimol/B1: 2.2579	Sterimol/B2: 3.72161	Sterimol/B3: 3.8086
Sterimol/B4: 7.31351	Sterimol/L: 10.6021

Surface and Volume Properties
Accessible surface: 415.553	Positive charged surface: 301.744	Negative charged surface: 113.809	Volume: 214.5
Hydrophobic surface: 381.876	Hydrophilic surface: 33.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00001481
ACDBLOCKS-ZINC03732319