MMsINC Database Search


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MMsINC code: MMs02403289

Type: Ionized
Formula: C₁₉H₂₁N₂O₃+

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NCCC[NH+](C)C)cc1

InChI:

InChI=1/C19H20N2O3/c1-21(2)11-5-10-20-14-8-9-15(22)17-16(14)18(23)12-6-3-4-7-13(12)19(17)24/h3-4,6-9,20,22H,5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8423 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.39478	SlogP: 1.1141	Reactive groups: 0

Topological Properties
Globularity: 0.0183476	Sterimol/B1: 2.37298	Sterimol/B2: 3.9276	Sterimol/B3: 4.21608
Sterimol/B4: 7.77191	Sterimol/L: 17.1867

Surface and Volume Properties
Accessible surface: 586.208	Positive charged surface: 423.791	Negative charged surface: 162.416	Volume: 318
Hydrophobic surface: 431.175	Hydrophilic surface: 155.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02403288
NCID-ZINC04773302