MMsINC Database Search


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

MMsINC code: MMs00025782

Type: Tautomer
Formula: C₁₃H₂₁N

SMILES:

N(C(C)c1ccccc1)C(CC)CC

InChI:

InChI=1/C13H21N/c1-4-13(5-2)14-11(3)12-9-7-6-8-10-12/h6-11,13-14H,4-5H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2207 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -2.51055	SlogP: 3.6213	Reactive groups: 0

Topological Properties
Globularity: 0.183938	Sterimol/B1: 2.50023	Sterimol/B2: 3.53252	Sterimol/B3: 4.00755
Sterimol/B4: 6.70132	Sterimol/L: 12.3249

Surface and Volume Properties
Accessible surface: 434.649	Positive charged surface: 289.701	Negative charged surface: 144.949	Volume: 226.5
Hydrophobic surface: 370.201	Hydrophilic surface: 64.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00025781
ALFAAESAR-ZINC05239987