MMsINC Database Search


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MMsINC code: MMs01388360

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(CC[NH+](CC(=O)NC(C)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H24N2O2/c1-16(17-9-5-3-6-10-17)20-19(22)15-21(2)13-14-23-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,20,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2541 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.57644	SlogP: 1.553	Reactive groups: 0

Topological Properties
Globularity: 0.0705317	Sterimol/B1: 1.969	Sterimol/B2: 4.7574	Sterimol/B3: 5.08114
Sterimol/B4: 6.10471	Sterimol/L: 19.0074

Surface and Volume Properties
Accessible surface: 622.825	Positive charged surface: 419.444	Negative charged surface: 203.381	Volume: 334.125
Hydrophobic surface: 540.328	Hydrophilic surface: 82.497

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:

MMs01388359
ENAMINE-ZINC03349074