MMsINC Database Search


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

MMsINC code: MMs03281501

Type: Neutral
Formula: C₂₀H₂₃N

SMILES:

N1(CCCC1(Cc1ccccc1)C=C)Cc1ccccc1

InChI:

InChI=1/C20H23N/c1-2-20(16-18-10-5-3-6-11-18)14-9-15-21(20)17-19-12-7-4-8-13-19/h2-8,10-13H,1,9,14-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4037 kcal/mol

Physical Properties
Molecular Weight: 277.411 g/mol	logS: -4.13431	SlogP: 4.71627	Reactive groups: 0

Topological Properties
Globularity: 0.135543	Sterimol/B1: 2.24051	Sterimol/B2: 2.64605	Sterimol/B3: 5.52588
Sterimol/B4: 6.26587	Sterimol/L: 16.1599

Surface and Volume Properties
Accessible surface: 525.604	Positive charged surface: 324.377	Negative charged surface: 201.226	Volume: 304.5
Hydrophobic surface: 490.66	Hydrophilic surface: 34.944

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

MMs03281502
PUBCHEM-ZINC05480690