MMsINC Database Search


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

MMsINC code: MMs02798522

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NC1CCCCC1)c1ccc(nc1)Nc1cc2CCCc2cc1

InChI:

InChI=1/C21H25N3O/c25-21(24-18-7-2-1-3-8-18)17-10-12-20(22-14-17)23-19-11-9-15-5-4-6-16(15)13-19/h9-14,18H,1-8H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7429 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.03661	SlogP: 4.37634	Reactive groups: 0

Topological Properties
Globularity: 0.030436	Sterimol/B1: 2.56425	Sterimol/B2: 4.41405	Sterimol/B3: 4.43747
Sterimol/B4: 5.70739	Sterimol/L: 19.35

Surface and Volume Properties
Accessible surface: 629.869	Positive charged surface: 455.154	Negative charged surface: 174.715	Volume: 342.25
Hydrophobic surface: 563.629	Hydrophilic surface: 66.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.