MMsINC Database Search


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

MMsINC code: MMs00135819

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(CC(O)CN1CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H25NO2/c22-19(15-21-13-5-2-6-14-21)16-23-20-11-9-18(10-12-20)17-7-3-1-4-8-17/h1,3-4,7-12,19,22H,2,5-6,13-16H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.055 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.31114	SlogP: 3.5792	Reactive groups: 0

Topological Properties
Globularity: 0.0234211	Sterimol/B1: 3.04814	Sterimol/B2: 3.52478	Sterimol/B3: 3.99738
Sterimol/B4: 4.9445	Sterimol/L: 20.6509

Surface and Volume Properties
Accessible surface: 609.306	Positive charged surface: 398.501	Negative charged surface: 199.551	Volume: 325.25
Hydrophobic surface: 561.424	Hydrophilic surface: 47.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00135820
ASINEX-ZINC00463085