MMsINC Database Search


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

MMsINC code: MMs01073600

Type: Ionized
Formula: C₁₆H₂₀N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H19N3O/c1-18-8-10-19(11-9-18)16(20)7-6-13-12-17-15-5-3-2-4-14(13)15/h2-7,12,17H,8-11H2,1H3/p+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6216 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -2.24308	SlogP: 0.538	Reactive groups: 0

Topological Properties
Globularity: 0.0691173	Sterimol/B1: 2.2272	Sterimol/B2: 4.19491	Sterimol/B3: 4.26323
Sterimol/B4: 5.31781	Sterimol/L: 16.8536

Surface and Volume Properties
Accessible surface: 533.001	Positive charged surface: 375.332	Negative charged surface: 152.72	Volume: 279.75
Hydrophobic surface: 403.915	Hydrophilic surface: 129.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01073599
CHEMSTAR-ZINC00192467