MMsINC Database Search


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

MMsINC code: MMs02335385

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O(C(CN1CCCCC1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H25NO/c1-4-10-18(11-5-1)17-22-20(19-12-6-2-7-13-19)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4781 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.92102	SlogP: 4.7923	Reactive groups: 0

Topological Properties
Globularity: 0.152221	Sterimol/B1: 2.41613	Sterimol/B2: 3.57496	Sterimol/B3: 4.02278
Sterimol/B4: 11.0336	Sterimol/L: 13.2017

Surface and Volume Properties
Accessible surface: 577.107	Positive charged surface: 388.18	Negative charged surface: 188.927	Volume: 320.125
Hydrophobic surface: 569.202	Hydrophilic surface: 7.905

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02335386
NCID-ZINC01707038