MMsINC Database Search


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MMsINC code: MMs03440560

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

Oc1cc2c(cc1C(=O)NN=C1CC[NH+](CC1)C(C)C)cccc2

InChI:

InChI=1/C19H23N3O2/c1-13(2)22-9-7-16(8-10-22)20-21-19(24)17-11-14-5-3-4-6-15(14)12-18(17)23/h3-6,11-13,23H,7-10H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.584 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.02558	SlogP: 1.7183	Reactive groups: 0

Topological Properties
Globularity: 0.0229586	Sterimol/B1: 2.9757	Sterimol/B2: 3.04915	Sterimol/B3: 3.79249
Sterimol/B4: 7.41079	Sterimol/L: 18.3884

Surface and Volume Properties
Accessible surface: 602.797	Positive charged surface: 387.752	Negative charged surface: 204.898	Volume: 327.875
Hydrophobic surface: 461.253	Hydrophilic surface: 141.544

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:

MMs03440559
PUBCHEM-ZINC05909666