MMsINC Database Search


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

MMsINC code: MMs00318690

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1cccnc1N1CCCCCC1

InChI:

InChI=1/C20H25N3O/c24-20(22-14-12-17-9-4-3-5-10-17)18-11-8-13-21-19(18)23-15-6-1-2-7-16-23/h3-5,8-11,13H,1-2,6-7,12,14-16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.066 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -3.29683	SlogP: 3.43447	Reactive groups: 0

Topological Properties
Globularity: 0.0914688	Sterimol/B1: 3.84199	Sterimol/B2: 3.85448	Sterimol/B3: 4.05959
Sterimol/B4: 8.05689	Sterimol/L: 15.4072

Surface and Volume Properties
Accessible surface: 606.01	Positive charged surface: 433.817	Negative charged surface: 172.193	Volume: 335.25
Hydrophobic surface: 571.569	Hydrophilic surface: 34.441

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