MMsINC Database Search


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

MMsINC code: MMs03460375

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NCCCCCN(C)C)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C21H25N3O/c1-24(2)14-7-3-6-13-22-21(25)18-11-8-10-17-15-16-9-4-5-12-19(16)23-20(17)18/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1666 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.46943	SlogP: 3.8497	Reactive groups: 0

Topological Properties
Globularity: 0.0113101	Sterimol/B1: 2.3446	Sterimol/B2: 3.87147	Sterimol/B3: 5.16948
Sterimol/B4: 6.2016	Sterimol/L: 21.3488

Surface and Volume Properties
Accessible surface: 648.091	Positive charged surface: 466.621	Negative charged surface: 169.51	Volume: 351.125
Hydrophobic surface: 586.746	Hydrophilic surface: 61.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03460376
PUBCHEM-ZINC05957560