MMsINC Database Search


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

MMsINC code: MMs02170128

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-21(23)18-9-5-4-8-17(18)19-16-10-12-20(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1607 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.16535	SlogP: 2.5206	Reactive groups: 0

Topological Properties
Globularity: 0.0891205	Sterimol/B1: 2.39089	Sterimol/B2: 3.54643	Sterimol/B3: 5.14627
Sterimol/B4: 5.49085	Sterimol/L: 16.5169

Surface and Volume Properties
Accessible surface: 562.832	Positive charged surface: 343.139	Negative charged surface: 219.693	Volume: 313
Hydrophobic surface: 468.537	Hydrophilic surface: 94.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02170127
MAYBRIDGE-ZINC04347634