MMsINC Database Search


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

MMsINC code: MMs02301572

Type: Ionized
Formula: C₁₅H₂₀N₃O+

SMILES:

O=C(N)C1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H19N3O/c16-15(19)11-5-7-18(8-6-11)10-12-9-17-14-4-2-1-3-13(12)14/h1-4,9,11,17H,5-8,10H2,(H2,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9549 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -2.10926	SlogP: 0.7145	Reactive groups: 0

Topological Properties
Globularity: 0.12543	Sterimol/B1: 2.34565	Sterimol/B2: 2.64042	Sterimol/B3: 4.79619
Sterimol/B4: 5.69306	Sterimol/L: 14.6726

Surface and Volume Properties
Accessible surface: 495.533	Positive charged surface: 347.724	Negative charged surface: 144.94	Volume: 262.5
Hydrophobic surface: 332.466	Hydrophilic surface: 163.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02301571
NCID-ZINC01665418