MMsINC Database Search


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

MMsINC code: MMs00479958

Type: Neutral
Formula: C₁₄H₁₇N

SMILES:

[nH]1c2CC(CCc2c2cc(ccc12)C)C

InChI:

InChI=1/C14H17N/c1-9-4-6-13-12(7-9)11-5-3-10(2)8-14(11)15-13/h4,6-7,10,15H,3,5,8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5002 kcal/mol

Physical Properties
Molecular Weight: 199.297 g/mol	logS: -3.75273	SlogP: 3.60106	Reactive groups: 0

Topological Properties
Globularity: 0.033133	Sterimol/B1: 2.54325	Sterimol/B2: 2.86568	Sterimol/B3: 3.03041
Sterimol/B4: 5.67367	Sterimol/L: 13.5733

Surface and Volume Properties
Accessible surface: 432.219	Positive charged surface: 301.189	Negative charged surface: 125.402	Volume: 217.875
Hydrophobic surface: 381.082	Hydrophilic surface: 51.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

Ions/Tautomers related molecules: no related molecules available.