MMsINC Database Search


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

MMsINC code: MMs03048398

Type: Neutral
Formula: C₁₉H₂₃N

SMILES:

N1c2c(CC1c1cc(ccc1)C)cc(cc2)CCCC

InChI:

InChI=1/C19H23N/c1-3-4-7-15-9-10-18-17(12-15)13-19(20-18)16-8-5-6-14(2)11-16/h5-6,8-12,19-20H,3-4,7,13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7292 kcal/mol

Physical Properties
Molecular Weight: 265.4 g/mol	logS: -5.62661	SlogP: 5.14236	Reactive groups: 0

Topological Properties
Globularity: 0.0753459	Sterimol/B1: 2.23142	Sterimol/B2: 3.79929	Sterimol/B3: 3.81837
Sterimol/B4: 6.38935	Sterimol/L: 17.4775

Surface and Volume Properties
Accessible surface: 563.636	Positive charged surface: 382.622	Negative charged surface: 181.014	Volume: 296.375
Hydrophobic surface: 516.962	Hydrophilic surface: 46.674

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.