MMsINC Database Search


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

MMsINC code: MMs01898773

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

O=C(C([NH+]1CCN(CC1)c1ccccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23N3O/c1-16(21(25)19-15-22-20-10-6-5-9-18(19)20)23-11-13-24(14-12-23)17-7-3-2-4-8-17/h2-10,15-16,22H,11-14H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.045 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -4.05099	SlogP: 2.1442	Reactive groups: 0

Topological Properties
Globularity: 0.0757928	Sterimol/B1: 2.06356	Sterimol/B2: 4.02669	Sterimol/B3: 4.158
Sterimol/B4: 7.17224	Sterimol/L: 18.8805

Surface and Volume Properties
Accessible surface: 607.192	Positive charged surface: 388.45	Negative charged surface: 212.989	Volume: 347.125
Hydrophobic surface: 507.948	Hydrophilic surface: 99.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs01898772
IBS-ZINC04820237