MMsINC Database Search


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MMsINC code: MMs03335800

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C[NH+](CC)CC)cc1

InChI:

InChI=1/C19H24N2O2/c1-3-21(4-2)14-19(22)20-17-10-12-18(13-11-17)23-15-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6974 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.93317	SlogP: 2.3952	Reactive groups: 0

Topological Properties
Globularity: 0.0414146	Sterimol/B1: 2.42206	Sterimol/B2: 3.68843	Sterimol/B3: 3.71067
Sterimol/B4: 6.20988	Sterimol/L: 20.083

Surface and Volume Properties
Accessible surface: 640.476	Positive charged surface: 422.077	Negative charged surface: 218.399	Volume: 335.25
Hydrophobic surface: 539.161	Hydrophilic surface: 101.315

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:

MMs03335799
PUBCHEM-ZINC05649726