MMsINC Database Search


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MMsINC code: MMs03019871

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

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

InChI:

InChI=1/C20H26N2O/c1-4-22(5-2)16(3)20(23)21-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3,(H,21,23)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.153 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -4.15404	SlogP: 2.3009	Reactive groups: 0

Topological Properties
Globularity: 0.144547	Sterimol/B1: 3.00262	Sterimol/B2: 4.78578	Sterimol/B3: 4.8448
Sterimol/B4: 7.10716	Sterimol/L: 13.9966

Surface and Volume Properties
Accessible surface: 606.597	Positive charged surface: 390.059	Negative charged surface: 216.538	Volume: 346
Hydrophobic surface: 513.865	Hydrophilic surface: 92.732

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

MMs03019870
PUBCHEM-ZINC03603982