MMsINC Database Search


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

MMsINC code: MMs01084331

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH2+]C1CCCCC1

InChI:

InChI=1/C20H27N3O/c1-3-17-14(2)20(16-11-7-8-12-18(16)22-17)23-19(24)13-21-15-9-5-4-6-10-15/h7-8,11-12,15,21H,3-6,9-10,13H2,1-2H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4497 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -4.06483	SlogP: 2.94019	Reactive groups: 0

Topological Properties
Globularity: 0.041816	Sterimol/B1: 2.4763	Sterimol/B2: 2.8318	Sterimol/B3: 4.47371
Sterimol/B4: 9.39662	Sterimol/L: 17.4217

Surface and Volume Properties
Accessible surface: 627.869	Positive charged surface: 450.399	Negative charged surface: 171.437	Volume: 344.625
Hydrophobic surface: 542.293	Hydrophilic surface: 85.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01084330
CHEMSTAR-ZINC03150519