MMsINC Database Search


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MMsINC code: MMs01681310

Type: Neutral
Formula: C₁₉H₃₃N₃O

SMILES:

OC(CNC1CCN(CC1)Cc1ccccc1)CN(CC)CC

InChI:

InChI=1/C19H33N3O/c1-3-21(4-2)16-19(23)14-20-18-10-12-22(13-11-18)15-17-8-6-5-7-9-17/h5-9,18-20,23H,3-4,10-16H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2269 kcal/mol

Physical Properties
Molecular Weight: 319.493 g/mol	logS: -1.92542	SlogP: 2.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0432574	Sterimol/B1: 2.96773	Sterimol/B2: 3.78025	Sterimol/B3: 4.28041
Sterimol/B4: 5.98244	Sterimol/L: 18.516

Surface and Volume Properties
Accessible surface: 648.173	Positive charged surface: 491.446	Negative charged surface: 156.727	Volume: 352.375
Hydrophobic surface: 547.228	Hydrophilic surface: 100.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01681311
ENAMINE-ZINC06590170