MMsINC Database Search


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

MMsINC code: MMs02268577

Type: Ionized
Formula: C₁₉H₁₉N₂O₃+

SMILES:

Oc1ccccc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H18N2O3/c1-24-19(23)15-10-13-11-6-2-4-8-14(11)20-18(13)17(21-15)12-7-3-5-9-16(12)22/h2-9,15,17,20-22H,10H2,1H3/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0389 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -3.5418	SlogP: 1.71947	Reactive groups: 0

Topological Properties
Globularity: 0.129763	Sterimol/B1: 2.41025	Sterimol/B2: 4.07513	Sterimol/B3: 4.19255
Sterimol/B4: 11.2971	Sterimol/L: 14.2966

Surface and Volume Properties
Accessible surface: 574.36	Positive charged surface: 376.262	Negative charged surface: 192.629	Volume: 312.375
Hydrophobic surface: 461.08	Hydrophilic surface: 113.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02268576
NCID-ZINC01620353