MMsINC Database Search


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

MMsINC code: MMs02819056

Type: Neutral
Formula: C₁₈H₁₉N

SMILES:

n1(c2c(c3c1cccc3)cc1CCC(Cc1c2)C)C

InChI:

InChI=1/C18H19N/c1-12-7-8-13-10-16-15-5-3-4-6-17(15)19(2)18(16)11-14(13)9-12/h3-6,10-12H,7-9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2938 kcal/mol

Physical Properties
Molecular Weight: 249.357 g/mol	logS: -5.80693	SlogP: 4.81544	Reactive groups: 0

Topological Properties
Globularity: 0.0227059	Sterimol/B1: 2.79354	Sterimol/B2: 3.11456	Sterimol/B3: 4.18069
Sterimol/B4: 5.08709	Sterimol/L: 15.4155

Surface and Volume Properties
Accessible surface: 486.732	Positive charged surface: 325	Negative charged surface: 151.423	Volume: 266.125
Hydrophobic surface: 466.241	Hydrophilic surface: 20.491

Pharmacophoric Properties
Hydrogen bond donors: 0	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.