MMsINC Database Search


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

MMsINC code: MMs02195793

Type: Ionized
Formula: C₁₇H₂₀N₃O₂+

SMILES:

O=C1c2c(cccc2)C(=O)c2nc(n(c12)CCC[NH+](C)C)C

InChI:

InChI=1/C17H19N3O2/c1-11-18-14-15(20(11)10-6-9-19(2)3)17(22)13-8-5-4-7-12(13)16(14)21/h4-5,7-8H,6,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9767 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -2.75663	SlogP: 0.76792	Reactive groups: 0

Topological Properties
Globularity: 0.0546473	Sterimol/B1: 2.41606	Sterimol/B2: 3.10892	Sterimol/B3: 3.73327
Sterimol/B4: 8.9334	Sterimol/L: 15.3158

Surface and Volume Properties
Accessible surface: 551.291	Positive charged surface: 391.139	Negative charged surface: 160.153	Volume: 297.625
Hydrophobic surface: 404.454	Hydrophilic surface: 146.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02195792
NANOSIN-ZINC01508375