MMsINC Database Search


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MMsINC code: MMs02651788

Type: Ionized
Formula: C₁₉H₂₄N₃O₃+

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CC[NH+](CC1)Cc1cccnc1

InChI:

InChI=1/C19H23N3O3/c1-24-17-7-3-6-16(18(17)25-2)19(23)22-11-9-21(10-12-22)14-15-5-4-8-20-13-15/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.424 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -2.05788	SlogP: 0.9061	Reactive groups: 0

Topological Properties
Globularity: 0.133587	Sterimol/B1: 2.32712	Sterimol/B2: 4.48833	Sterimol/B3: 4.49009
Sterimol/B4: 8.05007	Sterimol/L: 15.7916

Surface and Volume Properties
Accessible surface: 606.599	Positive charged surface: 478.985	Negative charged surface: 127.614	Volume: 342.625
Hydrophobic surface: 533.474	Hydrophilic surface: 73.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02651787
PUBCHEM-ZINC00300616