MMsINC Database Search


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MMsINC code: MMs02047857

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

O(CCC)c1cc2c(NC(C)=C(C[NH+](CCCC)C)C2=O)cc1

InChI:

InChI=1/C19H28N2O2/c1-5-7-10-21(4)13-17-14(3)20-18-9-8-15(23-11-6-2)12-16(18)19(17)22/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6491 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -3.72047	SlogP: 2.6724	Reactive groups: 1

Topological Properties
Globularity: 0.0331945	Sterimol/B1: 2.11632	Sterimol/B2: 3.05893	Sterimol/B3: 3.81248
Sterimol/B4: 10.3423	Sterimol/L: 17.9953

Surface and Volume Properties
Accessible surface: 641.7	Positive charged surface: 489.037	Negative charged surface: 152.662	Volume: 343.25
Hydrophobic surface: 532.285	Hydrophilic surface: 109.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02047856
IFLAB-ZINC04367596