MMsINC Database Search


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MMsINC code: MMs02281227

Type: Ionized
Formula: C₁₉H₂₂N₃O₃+

SMILES:

O=C1N(c2c3c(ccc2)cccc3)C(=O)N(CC[NH+](CC)CC)C1=O

InChI:

InChI=1/C19H21N3O3/c1-3-20(4-2)12-13-21-17(23)18(24)22(19(21)25)16-11-7-9-14-8-5-6-10-15(14)16/h5-11H,3-4,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1714 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -4.54547	SlogP: 1.0597	Reactive groups: 0

Topological Properties
Globularity: 0.070072	Sterimol/B1: 2.32834	Sterimol/B2: 4.29226	Sterimol/B3: 5.48083
Sterimol/B4: 6.40425	Sterimol/L: 15.9637

Surface and Volume Properties
Accessible surface: 599.181	Positive charged surface: 362.09	Negative charged surface: 228.206	Volume: 335.25
Hydrophobic surface: 434.141	Hydrophilic surface: 165.04

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02281226
NCID-ZINC01638865