MMsINC Database Search


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

MMsINC code: MMs02268703

Type: Ionized
Formula: C₂₁H₂₃N₂O₂+

SMILES:

O(C(=O)C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)c1ccccc1)C(C)C

InChI:

InChI=1/C21H22N2O2/c1-13(2)25-21(24)18-12-16-15-10-6-7-11-17(15)22-20(16)19(23-18)14-8-4-3-5-9-14/h3-11,13,18-19,22-23H,12H2,1-2H3/p+1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5817 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -4.55817	SlogP: 2.79247	Reactive groups: 0

Topological Properties
Globularity: 0.12462	Sterimol/B1: 3.98778	Sterimol/B2: 4.25279	Sterimol/B3: 4.92972
Sterimol/B4: 9.15899	Sterimol/L: 14.7619

Surface and Volume Properties
Accessible surface: 615.985	Positive charged surface: 388.886	Negative charged surface: 221.572	Volume: 340.125
Hydrophobic surface: 504.076	Hydrophilic surface: 111.909

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

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:

MMs02268702
NCID-ZINC01620518