MMsINC Database Search


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

MMsINC code: MMs00737276

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+](Cc1ccccc1)CCCC

InChI:

InChI=1/C18H22N2O2/c1-2-3-13-19(14-16-7-5-4-6-8-16)15-17-9-11-18(12-10-17)20(21)22/h4-12H,2-3,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.741 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -4.83427	SlogP: 3.5128	Reactive groups: 0

Topological Properties
Globularity: 0.205899	Sterimol/B1: 2.35364	Sterimol/B2: 2.8835	Sterimol/B3: 5.19107
Sterimol/B4: 9.73145	Sterimol/L: 14.8351

Surface and Volume Properties
Accessible surface: 579.946	Positive charged surface: 338.362	Negative charged surface: 241.584	Volume: 315.875
Hydrophobic surface: 463.819	Hydrophilic surface: 116.127

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:

MMs00737275
CHEMBRIDGE-ZINC02893876