MMsINC Database Search


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

MMsINC code: MMs02151718

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

OC(CCN1CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H25NO/c22-20(13-16-21-14-5-2-6-15-21)19-11-9-18(10-12-19)17-7-3-1-4-8-17/h1,3-4,7-12,20,22H,2,5-6,13-16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.429 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -4.43609	SlogP: 4.3585	Reactive groups: 0

Topological Properties
Globularity: 0.0597828	Sterimol/B1: 2.90801	Sterimol/B2: 3.52385	Sterimol/B3: 5.04901
Sterimol/B4: 5.06358	Sterimol/L: 18.5753

Surface and Volume Properties
Accessible surface: 585.915	Positive charged surface: 377.112	Negative charged surface: 197.732	Volume: 316.625
Hydrophobic surface: 548.299	Hydrophilic surface: 37.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02151719
MAYBRIDGE-ZINC01036354