MMsINC Database Search


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MMsINC code: MMs02278728

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(N(C(=O)C([NH+](Cc1ccccc1)Cc1ccccc1)C)C)C

InChI:

InChI=1/C19H24N2O2/c1-16(19(22)20(2)23-3)21(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5815 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.64819	SlogP: 2.2128	Reactive groups: 1

Topological Properties
Globularity: 0.143209	Sterimol/B1: 2.21646	Sterimol/B2: 2.44811	Sterimol/B3: 5.12285
Sterimol/B4: 8.47861	Sterimol/L: 14.6271

Surface and Volume Properties
Accessible surface: 560.119	Positive charged surface: 381.957	Negative charged surface: 178.163	Volume: 337.25
Hydrophobic surface: 509.493	Hydrophilic surface: 50.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02278727
NCID-ZINC01634794