MMsINC Database Search


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

MMsINC code: MMs00431631

Type: Neutral
Formula: C₂₁H₂₄N₃O+

SMILES:

O(C)c1ccc(cc1Cn1nc(cc1C)C)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C21H24N3O/c1-16-13-17(2)24(22-16)15-20-14-19(7-8-21(20)25-4)6-5-18-9-11-23(3)12-10-18/h5-14H,15H2,1-4H3/q+1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.49 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -3.64565	SlogP: 4.17734	Reactive groups: 0

Topological Properties
Globularity: 0.0539196	Sterimol/B1: 2.381	Sterimol/B2: 4.32308	Sterimol/B3: 5.79004
Sterimol/B4: 7.13483	Sterimol/L: 18.7923

Surface and Volume Properties
Accessible surface: 647.017	Positive charged surface: 472.527	Negative charged surface: 174.49	Volume: 353.625
Hydrophobic surface: 560.391	Hydrophilic surface: 86.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.