MMsINC Database Search


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

MMsINC code: MMs02853375

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N(C(Cc1ccccc1)c1ccccc1)(CC=C)C

InChI:

InChI=1/C18H21N/c1-3-14-19(2)18(17-12-8-5-9-13-17)15-16-10-6-4-7-11-16/h3-13,18H,1,14-15H2,2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.675 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -3.58193	SlogP: 4.18367	Reactive groups: 0

Topological Properties
Globularity: 0.149256	Sterimol/B1: 2.97737	Sterimol/B2: 3.71197	Sterimol/B3: 4.05098
Sterimol/B4: 6.51541	Sterimol/L: 14.1864

Surface and Volume Properties
Accessible surface: 501.357	Positive charged surface: 318.877	Negative charged surface: 182.48	Volume: 280.5
Hydrophobic surface: 463.434	Hydrophilic surface: 37.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs02853376
PUBCHEM-ZINC02017645