MMsINC Database Search


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

MMsINC code: MMs00343176

Type: Ionized
Formula: C₁₆H₂₄N₃O₂+

SMILES:

O=C(Nc1ccc(cc1)C)C(=O)NCC1[NH+](CCC1)CC

InChI:

InChI=1/C16H23N3O2/c1-3-19-10-4-5-14(19)11-17-15(20)16(21)18-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,20)(H,18,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8416 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.98655	SlogP: 0.11692	Reactive groups: 0

Topological Properties
Globularity: 0.0475494	Sterimol/B1: 2.20473	Sterimol/B2: 3.31085	Sterimol/B3: 3.824
Sterimol/B4: 6.08903	Sterimol/L: 18.7314

Surface and Volume Properties
Accessible surface: 581.978	Positive charged surface: 405.802	Negative charged surface: 176.176	Volume: 303.75
Hydrophobic surface: 448.251	Hydrophilic surface: 133.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00343175
ASINEX-ZINC04497851