MMsINC Database Search


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

MMsINC code: MMs01103546

Type: Ionized
Formula: C₁₇H₂₅N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)NCC[NH+](CC)CC)C

InChI:

InChI=1/C17H24N4O2/c1-4-21(5-2)11-10-18-16(22)12-15-13-8-6-7-9-14(13)17(23)20(3)19-15/h6-9H,4-5,10-12H2,1-3H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2632 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.66787	SlogP: -0.0927	Reactive groups: 0

Topological Properties
Globularity: 0.0355781	Sterimol/B1: 2.49014	Sterimol/B2: 4.14041	Sterimol/B3: 4.45694
Sterimol/B4: 5.91849	Sterimol/L: 17.4856

Surface and Volume Properties
Accessible surface: 599.871	Positive charged surface: 434.518	Negative charged surface: 165.353	Volume: 326.875
Hydrophobic surface: 454.595	Hydrophilic surface: 145.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01103545
CHEMSTAR-ZINC04109131