MMsINC Database Search


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

MMsINC code: MMs00756255

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)Cc2ccccc2C)cc1

InChI:

InChI=1/C18H21N3O2/c1-15-4-2-3-5-16(15)14-19-10-12-20(13-11-19)17-6-8-18(9-7-17)21(22)23/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.65 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.36668	SlogP: 2.07472	Reactive groups: 0

Topological Properties
Globularity: 0.0508972	Sterimol/B1: 1.99404	Sterimol/B2: 2.90373	Sterimol/B3: 4.0702
Sterimol/B4: 6.77047	Sterimol/L: 17.8347

Surface and Volume Properties
Accessible surface: 561.105	Positive charged surface: 338.678	Negative charged surface: 222.427	Volume: 316.75
Hydrophobic surface: 451.621	Hydrophilic surface: 109.484

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00756254
CHEMBRIDGE-ZINC03879892