MMsINC Database Search


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MMsINC code: MMs03256967

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)Cc2ccccc2C)ccc1

InChI:

InChI=1/C19H24N2O/c1-16-6-3-4-7-17(16)15-20-10-12-21(13-11-20)18-8-5-9-19(14-18)22-2/h3-9,14H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.463 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.62683	SlogP: 2.17512	Reactive groups: 0

Topological Properties
Globularity: 0.048029	Sterimol/B1: 2.52202	Sterimol/B2: 3.13472	Sterimol/B3: 3.87925
Sterimol/B4: 6.87107	Sterimol/L: 16.6154

Surface and Volume Properties
Accessible surface: 575.5	Positive charged surface: 421.342	Negative charged surface: 154.158	Volume: 323.25
Hydrophobic surface: 541.206	Hydrophilic surface: 34.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03256966
PUBCHEM-ZINC05394612