MMsINC Database Search


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

MMsINC code: MMs01066664

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(NC1CCCCCCC1)c1[nH]nc(c1)-c1ccc(cc1)CC

InChI:

InChI=1/C20H27N3O/c1-2-15-10-12-16(13-11-15)18-14-19(23-22-18)20(24)21-17-8-6-4-3-5-7-9-17/h10-14,17H,2-9H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9806 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -6.00587	SlogP: 4.48177	Reactive groups: 0

Topological Properties
Globularity: 0.0345581	Sterimol/B1: 3.22037	Sterimol/B2: 3.25552	Sterimol/B3: 4.32504
Sterimol/B4: 4.76771	Sterimol/L: 19.9021

Surface and Volume Properties
Accessible surface: 615.312	Positive charged surface: 404.723	Negative charged surface: 210.588	Volume: 338.875
Hydrophobic surface: 494.905	Hydrophilic surface: 120.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.