MMsINC Database Search


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

MMsINC code: MMs02818928

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

n1ccc(cc1)C(CC(CC)C)C

InChI:

InChI=1/C12H19N/c1-4-10(2)9-11(3)12-5-7-13-8-6-12/h5-8,10-11H,4,9H2,1-3H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6427 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -3.69198	SlogP: 3.6213	Reactive groups: 0

Topological Properties
Globularity: 0.286367	Sterimol/B1: 2.92854	Sterimol/B2: 3.25229	Sterimol/B3: 4.13968
Sterimol/B4: 6.10824	Sterimol/L: 10.6625

Surface and Volume Properties
Accessible surface: 407.517	Positive charged surface: 307.188	Negative charged surface: 100.329	Volume: 207.875
Hydrophobic surface: 330.731	Hydrophilic surface: 76.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.