MMsINC Database Search


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MMsINC code: MMs02333233

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(C)c1cc2c(cc1OC)CC[NH+](C)C2Cc1ccc(N)cc1

InChI:

InChI=1/C19H24N2O2/c1-21-9-8-14-11-18(22-2)19(23-3)12-16(14)17(21)10-13-4-6-15(20)7-5-13/h4-7,11-12,17H,8-10,20H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5868 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.06682	SlogP: 1.73604	Reactive groups: 0

Topological Properties
Globularity: 0.343096	Sterimol/B1: 2.34429	Sterimol/B2: 4.4653	Sterimol/B3: 5.27799
Sterimol/B4: 8.69615	Sterimol/L: 14.0844

Surface and Volume Properties
Accessible surface: 577.214	Positive charged surface: 469.179	Negative charged surface: 108.035	Volume: 328.75
Hydrophobic surface: 471.714	Hydrophilic surface: 105.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02333232
NCID-ZINC01704425